Structural analysis of 2-iodobenzamide and 2-iodo-N-phenylbenzamide
Identifieur interne : 000462 ( Pmc/Checkpoint ); précédent : 000461; suivant : 000463Structural analysis of 2-iodobenzamide and 2-iodo-N-phenylbenzamide
Auteurs : Keshab M. Bairagi [Inde] ; Vipin B. S. Kumar [Inde] ; Subhrajyoti Bhandary [Inde] ; Katharigatta N. Venugopala [Afrique du Sud] ; Susanta K. Nayak [Inde]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2018.
Abstract
The molecular and crystal structures of 2-iodo benzamide and 2-iodo-
Url:
DOI: 10.1107/S2056989018010162
PubMed: 30116577
PubMed Central: 6072987
Affiliations:
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-phenylbenzamide</title>
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<author><name sortKey="Bhandary, Subhrajyoti" sort="Bhandary, Subhrajyoti" uniqKey="Bhandary S" first="Subhrajyoti" last="Bhandary">Subhrajyoti Bhandary</name>
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<author><name sortKey="Venugopala, Katharigatta N" sort="Venugopala, Katharigatta N" uniqKey="Venugopala K" first="Katharigatta N." last="Venugopala">Katharigatta N. Venugopala</name>
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</nlm:aff>
<country xml:lang="fr">Afrique du Sud</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<author><name sortKey="Nayak, Susanta K" sort="Nayak, Susanta K" uniqKey="Nayak S" first="Susanta K." last="Nayak">Susanta K. Nayak</name>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Structural analysis of 2-iodobenzamide and 2-iodo-<italic>N</italic>
-phenylbenzamide</title>
<author><name sortKey="Bairagi, Keshab M" sort="Bairagi, Keshab M" uniqKey="Bairagi K" first="Keshab M." last="Bairagi">Keshab M. Bairagi</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur 440 010, Maharashtra,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Kumar, Vipin B S" sort="Kumar, Vipin B S" uniqKey="Kumar V" first="Vipin B. S." last="Kumar">Vipin B. S. Kumar</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur 440 010, Maharashtra,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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</author>
<author><name sortKey="Bhandary, Subhrajyoti" sort="Bhandary, Subhrajyoti" uniqKey="Bhandary S" first="Subhrajyoti" last="Bhandary">Subhrajyoti Bhandary</name>
<affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhauri, Bhopal 462 066, Madhya Pradesh,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Venugopala, Katharigatta N" sort="Venugopala, Katharigatta N" uniqKey="Venugopala K" first="Katharigatta N." last="Venugopala">Katharigatta N. Venugopala</name>
<affiliation wicri:level="1"><nlm:aff id="c">Department of Biotechnology and Food Technology, Durban University of Technology, Durban 4001,<country>South Africa</country>
</nlm:aff>
<country xml:lang="fr">Afrique du Sud</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Nayak, Susanta K" sort="Nayak, Susanta K" uniqKey="Nayak S" first="Susanta K." last="Nayak">Susanta K. Nayak</name>
<affiliation wicri:level="1"><nlm:aff id="a">Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur 440 010, Maharashtra,<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
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<series><title level="j">Acta Crystallographica Section E: Crystallographic Communications</title>
<idno type="eISSN">2056-9890</idno>
<imprint><date when="2018">2018</date>
</imprint>
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<front><div type="abstract" xml:lang="en"><p>The molecular and crystal structures of 2-iodo benzamide and 2-iodo-<italic>N</italic>
-phenylbenzamide are reported. In both crystals, N—H⋯O hydrogen bonds and C—I⋯π(ring) interactions stabilize the packing with additional C—H⋯π(ring) contacts found in the latter.</p>
</div>
</front>
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<pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr E Crystallogr Commun</journal-id>
<journal-id journal-id-type="iso-abbrev">Acta Crystallogr E Crystallogr Commun</journal-id>
<journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id>
<journal-title-group><journal-title>Acta Crystallographica Section E: Crystallographic Communications</journal-title>
</journal-title-group>
<issn pub-type="epub">2056-9890</issn>
<publisher><publisher-name>International Union of Crystallography</publisher-name>
</publisher>
</journal-meta>
<article-meta><article-id pub-id-type="pmid">30116577</article-id>
<article-id pub-id-type="pmc">6072987</article-id>
<article-id pub-id-type="publisher-id">sj5558</article-id>
<article-id pub-id-type="doi">10.1107/S2056989018010162</article-id>
<article-id pub-id-type="coden">ACSECI</article-id>
<article-id pub-id-type="pii">S2056989018010162</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Research Communications</subject>
</subj-group>
</article-categories>
<title-group><article-title>Structural analysis of 2-iodobenzamide and 2-iodo-<italic>N</italic>
-phenylbenzamide</article-title>
<alt-title><italic>C<sub>7</sub>
H<sub>6</sub>
INO and C<sub>13</sub>
H<sub>10</sub>
INO</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0002-7996-9601</contrib-id>
<name><surname>Bairagi</surname>
<given-names>Keshab M.</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Kumar</surname>
<given-names>Vipin B. S.</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Bhandary</surname>
<given-names>Subhrajyoti</given-names>
</name>
<xref ref-type="aff" rid="b">b</xref>
</contrib>
<contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0003-0680-1549</contrib-id>
<name><surname>Venugopala</surname>
<given-names>Katharigatta N.</given-names>
</name>
<xref ref-type="aff" rid="c">c</xref>
<xref ref-type="corresp" rid="cor">*</xref>
</contrib>
<contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0002-3175-9007</contrib-id>
<name><surname>Nayak</surname>
<given-names>Susanta K.</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
<xref ref-type="corresp" rid="cor">*</xref>
</contrib>
<aff id="a"><label>a</label>
Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur 440 010, Maharashtra,<country>India</country>
</aff>
<aff id="b"><label>b</label>
Department of Chemistry, Indian Institute of Science Education and Research Bhopal, Bhauri, Bhopal 462 066, Madhya Pradesh,<country>India</country>
</aff>
<aff id="c"><label>c</label>
Department of Biotechnology and Food Technology, Durban University of Technology, Durban 4001,<country>South Africa</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>katharigattav@dut.ac.za</email>
, <email>nksusa@gmail.com</email>
</corresp>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>8</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="epub"><day>20</day>
<month>7</month>
<year>2018</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>20</day>
<month>7</month>
<year>2018</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the . </pmc-comment>
<volume>74</volume>
<issue>Pt 8</issue>
<issue-id pub-id-type="publisher-id">e180800</issue-id>
<fpage>1130</fpage>
<lpage>1133</lpage>
<history><date date-type="received"><day>11</day>
<month>6</month>
<year>2018</year>
</date>
<date date-type="accepted"><day>13</day>
<month>7</month>
<year>2018</year>
</date>
</history>
<permissions><copyright-statement>© Bairagi et al. 2018</copyright-statement>
<copyright-year>2018</copyright-year>
<license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/2.0/uk/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted
use, distribution, and reproduction in any medium, provided the original authors and source are cited.</license-p>
<ali:license_ref>http://creativecommons.org/licenses/by/2.0/uk/</ali:license_ref>
</license>
</permissions>
<self-uri xlink:href="https://doi.org/10.1107/S2056989018010162">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract abstract-type="toc"><p>The molecular and crystal structures of 2-iodo benzamide and 2-iodo-<italic>N</italic>
-phenylbenzamide are reported. In both crystals, N—H⋯O hydrogen bonds and C—I⋯π(ring) interactions stabilize the packing with additional C—H⋯π(ring) contacts found in the latter.</p>
</abstract>
<abstract><p>The title compounds, 2-iodobenzamide, C<sub>7</sub>
H<sub>6</sub>
INO (I), and 2-iodo-<italic>N</italic>
-phenylbenzamide, C<sub>13</sub>
H<sub>10</sub>
INO (II), were both synthesized from 2-iodobenzoic acid. In the crystal structure of (I), N—H⋯O and hydrogen bonds form two sets of closed rings, generating dimers and tetramers. These combine with C—I⋯π(ring) halogen bonds to form sheets of molecules in the <italic>bc</italic>
plane. For (II), N—H⋯O hydrogen bonds form chains along the <italic>a</italic>
-axis direction, while inversion-related C—I⋯π(ring) contacts supported by C—H⋯π(ring) interactions generate sheets of molecules along the <italic>ab</italic>
diagonal.</p>
</abstract>
<kwd-group><kwd>crystal structure</kwd>
<kwd>benzamide</kwd>
<kwd>dimer</kwd>
<kwd>tetramer</kwd>
<kwd>hydrogen bonds</kwd>
<kwd>C—I⋯π(ring) interactions</kwd>
</kwd-group>
<funding-group><award-group><funding-source>Visvesvaraya Technological University</funding-source>
</award-group>
<award-group><funding-source>National Research Foundation</funding-source>
<award-id>91995</award-id>
<award-id>96807</award-id>
</award-group>
<award-group><funding-source>Durban University of Technology</funding-source>
</award-group>
<funding-statement>This work was funded by <funding-source>Visvesvaraya Technological University</funding-source>
grant . <funding-source>National Research Foundation</funding-source>
grants <award-id>91995</award-id>
and <award-id>96807</award-id>
. <funding-source>Durban University of Technology</funding-source>
grant . </funding-statement>
</funding-group>
<counts><page-count count="4"></page-count>
</counts>
</article-meta>
</front>
<floats-group><fig id="fig1" orientation="portrait" position="float"><label>Figure 1</label>
<caption><p>The molecular structure of (I)<xref ref-type="chem" rid="scheme1"></xref>
showing the atom numbering with ellipsoids drawn at the 50% probability level.</p>
</caption>
<graphic xlink:href="e-74-01130-fig1"></graphic>
</fig>
<fig id="fig2" orientation="portrait" position="float"><label>Figure 2</label>
<caption><p>The molecular structure of (II)<xref ref-type="chem" rid="scheme1"></xref>
showing the atom numbering with ellipsoids drawn at the 50% probability level.</p>
</caption>
<graphic xlink:href="e-74-01130-fig2"></graphic>
</fig>
<fig id="fig3" orientation="portrait" position="float"><label>Figure 3</label>
<caption><p>Chains of molecules of (I)<xref ref-type="chem" rid="scheme1"></xref>
along the <italic>a</italic>
-axis direction, showing the dimers and tetramers formed by N—H⋯O hydrogen bonds.</p>
</caption>
<graphic xlink:href="e-74-01130-fig3"></graphic>
</fig>
<fig id="fig4" orientation="portrait" position="float"><label>Figure 4</label>
<caption><p>N—H⋯O and C—I⋯π(ring) contacts forming sheets of molecules of (I)<xref ref-type="chem" rid="scheme1"></xref>
in the <italic>bc</italic>
plane.</p>
</caption>
<graphic xlink:href="e-74-01130-fig4"></graphic>
</fig>
<fig id="fig5" orientation="portrait" position="float"><label>Figure 5</label>
<caption><p>N—H⋯O hydrogen bonds forming chains of molecules of (II)<xref ref-type="chem" rid="scheme1"></xref>
along the <italic>a</italic>
-axis direction.</p>
</caption>
<graphic xlink:href="e-74-01130-fig5"></graphic>
</fig>
<fig id="fig6" orientation="portrait" position="float"><label>Figure 6</label>
<caption><p>C—I⋯π(ring) and C—H⋯π(ring) contacts generating sheets of molecules of (II)<xref ref-type="chem" rid="scheme1"></xref>
along the <italic>ab</italic>
diagonal</p>
</caption>
<graphic xlink:href="e-74-01130-fig6"></graphic>
</fig>
<table-wrap id="table1" orientation="portrait" position="float"><label>Table 1</label>
<caption><title>Hydrogen-bond geometry (Å, °) for (I)<xref ref-type="chem" rid="scheme1"></xref>
</title>
<p><italic>Cg</italic>
1 is the centroid of the C2–C7 phenyl ring.</p>
</caption>
<table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
</tr>
</thead>
<tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">N1—H1<italic>A</italic>
⋯O1<sup>i</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.86</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.11</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.951 (2)</td>
<td rowspan="1" colspan="1" align="left" valign="top">164</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">N1—H1<italic>B</italic>
⋯O1<sup>ii</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.86</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.05</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.843 (2)</td>
<td rowspan="1" colspan="1" align="left" valign="top">154</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">C3—I1⋯<italic>Cg</italic>
1<sup>iii</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.11 (1)</td>
<td rowspan="1" colspan="1" align="left" valign="top">3.99 (1)</td>
<td rowspan="1" colspan="1" align="left" valign="top">5.877 (2)</td>
<td rowspan="1" colspan="1" align="left" valign="top">148 (1)</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-74-01130-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (ii) <inline-formula><inline-graphic xlink:href="e-74-01130-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iii) <inline-formula><inline-graphic xlink:href="e-74-01130-efi5.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
.</p>
</table-wrap-foot>
</table-wrap>
<table-wrap id="table2" orientation="portrait" position="float"><label>Table 2</label>
<caption><title>Hydrogen-bond geometry (Å, °) for (II)<xref ref-type="chem" rid="scheme1"></xref>
</title>
<p><italic>Cg</italic>
2 is the centroid of the C8–C13 benzene ring.</p>
</caption>
<table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">H⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
⋯<italic>A</italic>
</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>D</italic>
—H⋯<italic>A</italic>
</th>
</tr>
</thead>
<tbody valign="top"><tr><td rowspan="1" colspan="1" align="left" valign="top">N1—H1⋯O1<sup>i</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.88</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.15</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.942 (2)</td>
<td rowspan="1" colspan="1" align="left" valign="top">150</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">C3—I1⋯<italic>Cg</italic>
2<sup>ii</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.10 (1)</td>
<td rowspan="1" colspan="1" align="left" valign="top">3.83 (1)</td>
<td rowspan="1" colspan="1" align="left" valign="top">5.816 (2)</td>
<td rowspan="1" colspan="1" align="left" valign="top">156 (1)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">C6—H6⋯<italic>Cg</italic>
2<sup>iii</sup>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.95</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.81</td>
<td rowspan="1" colspan="1" align="left" valign="top">3.627 (2)</td>
<td rowspan="1" colspan="1" align="left" valign="top">144</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Symmetry codes: (i) <inline-formula><inline-graphic xlink:href="e-74-01130-efi4.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (ii) <inline-formula><inline-graphic xlink:href="e-74-01130-efi7.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
; (iii) <inline-formula><inline-graphic xlink:href="e-74-01130-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
.</p>
</table-wrap-foot>
</table-wrap>
<table-wrap id="table3" orientation="portrait" position="float"><label>Table 3</label>
<caption><title>Experimental details</title>
</caption>
<table frame="hsides" rules="groups"><thead valign="top"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top"> </th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">(I)</th>
<th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="top">(II)</th>
</tr>
</thead>
<tbody valign="top"><tr><td rowspan="1" colspan="3" align="left" valign="top">Crystal data</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Chemical formula</td>
<td rowspan="1" colspan="1" align="left" valign="top">C<sub>7</sub>
H<sub>6</sub>
INO</td>
<td rowspan="1" colspan="1" align="left" valign="top">C<sub>13</sub>
H<sub>10</sub>
INO</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>M</italic>
<sub>r</sub>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">247.03</td>
<td rowspan="1" colspan="1" align="left" valign="top">323.12</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Crystal system, space group</td>
<td rowspan="1" colspan="1" align="left" valign="top">Monoclinic, <italic>P</italic>
2<sub>1</sub>
/<italic>n</italic>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">Triclinic, <italic>P</italic>
<inline-formula><inline-graphic xlink:href="e-74-01130-efi9.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Temperature (K)</td>
<td rowspan="1" colspan="1" align="left" valign="top">296</td>
<td rowspan="1" colspan="1" align="left" valign="top">120</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>a</italic>
, <italic>b</italic>
, <italic>c</italic>
(Å)</td>
<td rowspan="1" colspan="1" align="left" valign="top">5.0531 (2), 11.4478 (5), 13.2945 (5)</td>
<td rowspan="1" colspan="1" align="left" valign="top">5.1225 (2), 10.4572 (4), 12.2167 (5)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">α, β, γ (°)</td>
<td rowspan="1" colspan="1" align="left" valign="top">90, 93.245 (1), 90</td>
<td rowspan="1" colspan="1" align="left" valign="top">66.034 (2), 78.882 (2), 85.760 (2)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>V</italic>
(Å<sup>3</sup>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">767.81 (5)</td>
<td rowspan="1" colspan="1" align="left" valign="top">586.76 (4)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>Z</italic>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">4</td>
<td rowspan="1" colspan="1" align="left" valign="top">2</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Radiation type</td>
<td rowspan="1" colspan="1" align="left" valign="top">Mo <italic>K</italic>
α</td>
<td rowspan="1" colspan="1" align="left" valign="top">Mo <italic>K</italic>
α</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">μ (mm<sup>−1</sup>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">4.10</td>
<td rowspan="1" colspan="1" align="left" valign="top">2.71</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Crystal size (mm)</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.23 × 0.22 × 0.21</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.23 × 0.22 × 0.21</td>
</tr>
<tr><td rowspan="1" colspan="3" align="left" valign="top"> </td>
</tr>
<tr><td rowspan="1" colspan="3" align="left" valign="top">Data collection</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Diffractometer</td>
<td rowspan="1" colspan="1" align="left" valign="top">Bruker Kappa APEXII DUO</td>
<td rowspan="1" colspan="1" align="left" valign="top">Bruker Kappa APEXII DUO</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Absorption correction</td>
<td rowspan="1" colspan="1" align="left" valign="top">Multi-scan (<italic>SADABS</italic>
; Bruker, 2014<xref ref-type="bibr" rid="bb2"> ▸</xref>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">Multi-scan (<italic>SADABS</italic>
; Bruker, 2014<xref ref-type="bibr" rid="bb2"> ▸</xref>
)</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>T</italic>
<sub>min</sub>
, <italic>T</italic>
<sub>max</sub>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.429, 0.456</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.546, 0.570</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">No. of measured, independent and observed [<italic>I</italic>
> 2σ(<italic>I</italic>
)] reflections</td>
<td rowspan="1" colspan="1" align="left" valign="top">5827, 1504, 1461</td>
<td rowspan="1" colspan="1" align="left" valign="top">13292, 2309, 2278</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>R</italic>
<sub>int</sub>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.021</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.018</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">(sin θ/λ)<sub>max</sub>
(Å<sup>−1</sup>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.617</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.617</td>
</tr>
<tr><td rowspan="1" colspan="3" align="left" valign="top"> </td>
</tr>
<tr><td rowspan="1" colspan="3" align="left" valign="top">Refinement</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top"><italic>R</italic>
[<italic>F</italic>
<sup>2</sup>
> 2σ(<italic>F</italic>
<sup>2</sup>
)], <italic>wR</italic>
(<italic>F</italic>
<sup>2</sup>
), <italic>S</italic>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.014, 0.033, 1.16</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.017, 0.042, 1.08</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">No. of reflections</td>
<td rowspan="1" colspan="1" align="left" valign="top">1504</td>
<td rowspan="1" colspan="1" align="left" valign="top">2309</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">No. of parameters</td>
<td rowspan="1" colspan="1" align="left" valign="top">92</td>
<td rowspan="1" colspan="1" align="left" valign="top">145</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">H-atom treatment</td>
<td rowspan="1" colspan="1" align="left" valign="top">H-atom parameters constrained</td>
<td rowspan="1" colspan="1" align="left" valign="top">H-atom parameters constrained</td>
</tr>
<tr><td rowspan="1" colspan="1" align="left" valign="top">Δρ<sub>max</sub>
, Δρ<sub>min</sub>
(e Å<sup>−3</sup>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.45, −0.35</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.81, −0.48</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Computer programs: <italic>APEX2</italic>
and <italic>SAINT</italic>
(Bruker, 2014<xref ref-type="bibr" rid="bb2"> ▸</xref>
), <italic>SHELXS14</italic>
(Sheldrick, 2008<xref ref-type="bibr" rid="bb18"> ▸</xref>
), <italic>SHELXL2014</italic>
(Sheldrick, 2015<xref ref-type="bibr" rid="bb19"> ▸</xref>
), <italic>PLATON</italic>
(Spek, 2009<xref ref-type="bibr" rid="bb20"> ▸</xref>
), <italic>Mercury</italic>
(Macrae <italic>et al.</italic>
, 2008<xref ref-type="bibr" rid="bb11"> ▸</xref>
), <italic>WinGX</italic>
(Farrugia, 2012<xref ref-type="bibr" rid="bb4"> ▸</xref>
) and <italic>PARST</italic>
(Nardelli, 1995<xref ref-type="bibr" rid="bb14"> ▸</xref>
).</p>
</table-wrap-foot>
</table-wrap>
</floats-group>
</pmc>
<affiliations><list><country><li>Afrique du Sud</li>
<li>Inde</li>
</country>
</list>
<tree><country name="Inde"><noRegion><name sortKey="Bairagi, Keshab M" sort="Bairagi, Keshab M" uniqKey="Bairagi K" first="Keshab M." last="Bairagi">Keshab M. Bairagi</name>
</noRegion>
<name sortKey="Bhandary, Subhrajyoti" sort="Bhandary, Subhrajyoti" uniqKey="Bhandary S" first="Subhrajyoti" last="Bhandary">Subhrajyoti Bhandary</name>
<name sortKey="Kumar, Vipin B S" sort="Kumar, Vipin B S" uniqKey="Kumar V" first="Vipin B. S." last="Kumar">Vipin B. S. Kumar</name>
<name sortKey="Nayak, Susanta K" sort="Nayak, Susanta K" uniqKey="Nayak S" first="Susanta K." last="Nayak">Susanta K. Nayak</name>
</country>
<country name="Afrique du Sud"><noRegion><name sortKey="Venugopala, Katharigatta N" sort="Venugopala, Katharigatta N" uniqKey="Venugopala K" first="Katharigatta N." last="Venugopala">Katharigatta N. Venugopala</name>
</noRegion>
</country>
</tree>
</affiliations>
</record>
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