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Structural analysis of 2-iodo­benzamide and 2-iodo-N-phenyl­benzamide

Identifieur interne : 000462 ( Pmc/Checkpoint ); précédent : 000461; suivant : 000463

Structural 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 :

RBID : PMC:6072987

Abstract

The mol­ecular and crystal structures of 2-iodo benzamide and 2-iodo-N-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.


Url:
DOI: 10.1107/S2056989018010162
PubMed: 30116577
PubMed Central: 6072987


Affiliations:


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<italic>N</italic>
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<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>
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<affiliation wicri:level="1">
<nlm:aff id="a">Department of Chemistry, Visvesvaraya National Institute of Technology, Nagpur 440 010, Maharashtra,
<country>India</country>
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<country xml:lang="fr">Inde</country>
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<affiliation wicri:level="1">
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<country>India</country>
</nlm:aff>
<country xml:lang="fr">Inde</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<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>
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<title level="j">Acta Crystallographica Section E: Crystallographic Communications</title>
<idno type="eISSN">2056-9890</idno>
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<date when="2018">2018</date>
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<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>
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<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>
<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>
<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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