The crystal structures of two isomers of 5-(phenylisothiazolyl)-1,3,4-oxathiazol-2-one
Identifieur interne : 000981 ( Pmc/Curation ); précédent : 000980; suivant : 000982The crystal structures of two isomers of 5-(phenylisothiazolyl)-1,3,4-oxathiazol-2-one
Auteurs : Shuguang Zhu [États-Unis] ; Melbourne J. Schriver [Canada] ; Arthur D. Hendsbee [Canada] ; Jason D. Masuda [Canada]Source :
- Acta Crystallographica Section E: Crystallographic Communications [ 2056-9890 ] ; 2017.
Abstract
The 3,5-isomer of the title compound contains two almost planar molecules in the asymmetric unit, whereas the 3,4-isomer contains a single substantially twisted molecule. Both crystal structures feature short S⋯N and S⋯O interactions.
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DOI: 10.1107/S2056989017015067
PubMed: 29152360
PubMed Central: 5683500
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<author><name sortKey="Schriver, Melbourne J" sort="Schriver, Melbourne J" uniqKey="Schriver M" first="Melbourne J." last="Schriver">Melbourne J. Schriver</name>
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<author><name sortKey="Masuda, Jason D" sort="Masuda, Jason D" uniqKey="Masuda J" first="Jason D." last="Masuda">Jason D. Masuda</name>
<affiliation wicri:level="1"><nlm:aff id="c">The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary’s University, Halifax, Nova Scotia, B3H 3C3,<country>Canada</country>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">The crystal structures of two isomers of 5-(phenylisothiazolyl)-1,3,4-oxathiazol-2-one</title>
<author><name sortKey="Zhu, Shuguang" sort="Zhu, Shuguang" uniqKey="Zhu S" first="Shuguang" last="Zhu">Shuguang Zhu</name>
<affiliation wicri:level="2"><nlm:aff id="a">Teva Pharmaceuticals, 3333 N Torrey Pines Ct, Suite 400, La Jolla, CA 92130</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName><region type="state">Californie</region>
</placeName>
<wicri:cityArea>Teva Pharmaceuticals, 3333 N Torrey Pines Ct, Suite 400, La Jolla</wicri:cityArea>
</affiliation>
</author>
<author><name sortKey="Schriver, Melbourne J" sort="Schriver, Melbourne J" uniqKey="Schriver M" first="Melbourne J." last="Schriver">Melbourne J. Schriver</name>
<affiliation wicri:level="1"><nlm:aff id="b">Department of Chemistry, Crandall University, PO Box 6004, Moncton, New Brunswick, E1C 9L7,<country>Canada</country>
</nlm:aff>
<country xml:lang="fr">Canada</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Hendsbee, Arthur D" sort="Hendsbee, Arthur D" uniqKey="Hendsbee A" first="Arthur D." last="Hendsbee">Arthur D. Hendsbee</name>
<affiliation wicri:level="1"><nlm:aff id="c">The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary’s University, Halifax, Nova Scotia, B3H 3C3,<country>Canada</country>
</nlm:aff>
<country xml:lang="fr">Canada</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
</affiliation>
</author>
<author><name sortKey="Masuda, Jason D" sort="Masuda, Jason D" uniqKey="Masuda J" first="Jason D." last="Masuda">Jason D. Masuda</name>
<affiliation wicri:level="1"><nlm:aff id="c">The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary’s University, Halifax, Nova Scotia, B3H 3C3,<country>Canada</country>
</nlm:aff>
<country xml:lang="fr">Canada</country>
<wicri:regionArea># see nlm:aff country strict</wicri:regionArea>
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<series><title level="j">Acta Crystallographica Section E: Crystallographic Communications</title>
<idno type="eISSN">2056-9890</idno>
<imprint><date when="2017">2017</date>
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<front><div type="abstract" xml:lang="en"><p>The 3,5-isomer of the title compound contains two almost planar molecules in the asymmetric unit, whereas the 3,4-isomer contains a single substantially twisted molecule. Both crystal structures feature short S⋯N and S⋯O interactions.</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">29152360</article-id>
<article-id pub-id-type="pmc">5683500</article-id>
<article-id pub-id-type="publisher-id">hb7705</article-id>
<article-id pub-id-type="doi">10.1107/S2056989017015067</article-id>
<article-id pub-id-type="coden">ACSECI</article-id>
<article-id pub-id-type="pii">S2056989017015067</article-id>
<article-categories><subj-group subj-group-type="heading"><subject>Research Communications</subject>
</subj-group>
</article-categories>
<title-group><article-title>The crystal structures of two isomers of 5-(phenylisothiazolyl)-1,3,4-oxathiazol-2-one</article-title>
<alt-title><italic>C<sub>11</sub>
H<sub>6</sub>
N<sub>2</sub>
O<sub>2</sub>
S<sub>2</sub>
and C<sub>11</sub>
H<sub>6</sub>
N<sub>2</sub>
O<sub>2</sub>
S<sub>2</sub>
</italic>
</alt-title>
</title-group>
<contrib-group><contrib contrib-type="author"><name><surname>Zhu</surname>
<given-names>Shuguang</given-names>
</name>
<xref ref-type="aff" rid="a">a</xref>
</contrib>
<contrib contrib-type="author"><contrib-id contrib-id-type="orcid" authenticated="true">https://orcid.org/0000-0002-2107-7280</contrib-id>
<name><surname>Schriver</surname>
<given-names>Melbourne J.</given-names>
</name>
<xref ref-type="aff" rid="b">b</xref>
<xref ref-type="corresp" rid="cor">*</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Hendsbee</surname>
<given-names>Arthur D.</given-names>
</name>
<xref ref-type="aff" rid="c">c</xref>
</contrib>
<contrib contrib-type="author"><name><surname>Masuda</surname>
<given-names>Jason D.</given-names>
</name>
<xref ref-type="aff" rid="c">c</xref>
</contrib>
<aff id="a"><label>a</label>
Teva Pharmaceuticals, 3333 N Torrey Pines Ct, Suite 400, La Jolla, CA 92130</aff>
<aff id="b"><label>b</label>
Department of Chemistry, Crandall University, PO Box 6004, Moncton, New Brunswick, E1C 9L7,<country>Canada</country>
</aff>
<aff id="c"><label>c</label>
The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary’s University, Halifax, Nova Scotia, B3H 3C3,<country>Canada</country>
</aff>
</contrib-group>
<author-notes><corresp id="cor">Correspondence e-mail: <email>mel.schriver@crandallu.ca</email>
</corresp>
</author-notes>
<pub-date pub-type="collection"><day>01</day>
<month>11</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="epub"><day>20</day>
<month>10</month>
<year>2017</year>
</pub-date>
<pub-date pub-type="pmc-release"><day>20</day>
<month>10</month>
<year>2017</year>
</pub-date>
<pmc-comment> PMC Release delay is 0 months and 0 days and was based on the . </pmc-comment>
<volume>73</volume>
<issue>Pt 11</issue>
<issue-id pub-id-type="publisher-id">e171100</issue-id>
<fpage>1726</fpage>
<lpage>1731</lpage>
<history><date date-type="received"><day>14</day>
<month>9</month>
<year>2017</year>
</date>
<date date-type="accepted"><day>16</day>
<month>10</month>
<year>2017</year>
</date>
</history>
<permissions><copyright-statement>© Zhu et al. 2017</copyright-statement>
<copyright-year>2017</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/S2056989017015067">A full version of this article is available from Crystallography Journals Online.</self-uri>
<abstract abstract-type="toc"><p>The 3,5-isomer of the title compound contains two almost planar molecules in the asymmetric unit, whereas the 3,4-isomer contains a single substantially twisted molecule. Both crystal structures feature short S⋯N and S⋯O interactions.</p>
</abstract>
<abstract><p>The syntheses and crystal structures of two isomers of phenyl isothiazolyl oxathiazolone, C<sub>11</sub>
H<sub>6</sub>
N<sub>2</sub>
O<sub>2</sub>
S<sub>2</sub>
, are described [systematic names: 5-(3-phenylisothiazol-5-yl)-1,3,4-oxathiazol-2-one, (I), and 5-(3-phenylisothiazol-4-yl)-1,3,4-oxathiazol-2-one, (II)]. There are two almost planar (r.m.s. deviations = 0.032 and 0.063 Å) molecules of isomer (I) in the asymmetric unit, which form centrosymmetric tetramers linked by strong S⋯N [3.072 (2) Å] and S⋯O contacts [3.089 (1) Å]. The tetramers are π-stacked parallel to the <italic>a</italic>
-axis direction. The single molecule in the asymmetric unit of isomer (II) is twisted into a non-planar conformation by steric repulsion [dihedral angles between the central isothiazolyl ring and the pendant oxathiazolone and phenyl rings are 13.27 (6) and 61.18 (7)°, respectively], which disrupts the π-conjugation between the heteroaromatic isothiazoloyl ring and the non-aromatic oxathiazolone heterocycle. In the crystal of isomer (II), the strong S⋯O [3.020 (1) Å] and S⋯C contacts [3.299 (2) Å] and the non-planar structure of the molecule lead to a form of π-stacking not observed in isomer (I) or other oxathiazolone derivatives.</p>
</abstract>
<kwd-group><kwd>crystal structure</kwd>
<kwd>isothiazoyl</kwd>
<kwd>oxathiazolone</kwd>
<kwd>conjugation</kwd>
<kwd>nitrile sulfide</kwd>
<kwd>π-stacking</kwd>
</kwd-group>
</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 50% probability displacement ellipsoids.</p>
</caption>
<graphic xlink:href="e-73-01726-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 50% probability displacement ellipsoids.</p>
</caption>
<graphic xlink:href="e-73-01726-fig2"></graphic>
</fig>
<fig id="fig3" orientation="portrait" position="float"><label>Figure 3</label>
<caption><p>A packing diagram of (I)<xref ref-type="chem" rid="scheme1"></xref>
showing π–π stacking parallel to the <italic>a</italic>
-axis direction (top). Co-planar paired head-to-head molecules [green lines, S⋯N distance of 3.086 (2) Å] and paired molecules separated by out-of-plane contacts [blue lines, S⋯N distance of 3.072 (2) Å], violet lines S⋯O distance of 3.089 (1) Å].</p>
</caption>
<graphic xlink:href="e-73-01726-fig3"></graphic>
</fig>
<fig id="fig4" orientation="portrait" position="float"><label>Figure 4</label>
<caption><p>A packing diagram of (II)<xref ref-type="chem" rid="scheme1"></xref>
within the unit cell showing molecular pairs linked by S⋯O contacts of 3.020 (1) Å.</p>
</caption>
<graphic xlink:href="e-73-01726-fig4"></graphic>
</fig>
<fig id="fig5" orientation="portrait" position="float"><label>Figure 5</label>
<caption><p>A photograph of crystals of (I)<xref ref-type="chem" rid="scheme1"></xref>
(5 × 5 mm background grid).</p>
</caption>
<graphic xlink:href="e-73-01726-fig5"></graphic>
</fig>
<fig id="fig6" orientation="portrait" position="float"><label>Figure 6</label>
<caption><p>A photograph of crystals of (II)<xref ref-type="chem" rid="scheme1"></xref>
(5 × 5 mm background grid).</p>
</caption>
<graphic xlink:href="e-73-01726-fig6"></graphic>
</fig>
<table-wrap id="table1" orientation="portrait" position="float"><label>Table 1</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>11</sub>
H<sub>6</sub>
N<sub>2</sub>
O<sub>2</sub>
S<sub>2</sub>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">C<sub>11</sub>
H<sub>6</sub>
N<sub>2</sub>
O<sub>2</sub>
S<sub>2</sub>
</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">262.30</td>
<td rowspan="1" colspan="1" align="left" valign="top">262.30</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">Triclinic, <italic>P</italic>
<inline-formula><inline-graphic xlink:href="e-73-01726-efi1.jpg" mimetype="image" mime-subtype="gif"></inline-graphic>
</inline-formula>
</td>
<td rowspan="1" colspan="1" align="left" valign="top">Monoclinic, <italic>P</italic>
2<sub>1</sub>
/<italic>c</italic>
</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">296</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">7.2739 (7), 11.2713 (11), 14.6909 (15)</td>
<td rowspan="1" colspan="1" align="left" valign="top">9.7202 (6), 9.9723 (6), 11.2165 (7)</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">87.562 (1), 78.341 (1), 71.624 (1)</td>
<td rowspan="1" colspan="1" align="left" valign="top">90, 90.399 (1), 90</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">1119.16 (19)</td>
<td rowspan="1" colspan="1" align="left" valign="top">1087.22 (12)</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">4</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">0.46</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.48</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">0.49 × 0.25 × 0.14</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.48 × 0.43 × 0.37</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 APEXII CCD</td>
<td rowspan="1" colspan="1" align="left" valign="top">Bruker APEXII CCD</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, 2008<xref ref-type="bibr" rid="bb5"> ▸</xref>
)</td>
<td rowspan="1" colspan="1" align="left" valign="top">Multi-scan (<italic>SADABS</italic>
; Bruker, 2008<xref ref-type="bibr" rid="bb5"> ▸</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">0.804, 0.936</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.719, 0.837</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">7476, 3862, 3485</td>
<td rowspan="1" colspan="1" align="left" valign="top">8041, 2362, 2228</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">0.015</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.017</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">0.595</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.639</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">0.031, 0.106, 1.04</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.030, 0.083, 1.02</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">3862</td>
<td rowspan="1" colspan="1" align="left" valign="top">2362</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">308</td>
<td rowspan="1" colspan="1" align="left" valign="top">155</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">0.33, −0.23</td>
<td rowspan="1" colspan="1" align="left" valign="top">0.37, −0.28</td>
</tr>
</tbody>
</table>
<table-wrap-foot><p>Computer programs: <italic>APEX2</italic>
and <italic>SAINT</italic>
(Bruker, 2008<xref ref-type="bibr" rid="bb5"> ▸</xref>
), <italic>SHELXS97</italic>
(Sheldrick, 2008<xref ref-type="bibr" rid="bb27"> ▸</xref>
) and <italic>SHELXL2014</italic>
(Sheldrick, 2015<xref ref-type="bibr" rid="bb30"> ▸</xref>
).</p>
</table-wrap-foot>
</table-wrap>
</floats-group>
</pmc>
</record>
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