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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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. 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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></affiliation></author></analytic><series><title level="j">Acta Crystallographica Section E: Crystallographic Communications</title><idno type="eISSN">2056-9890</idno><imprint><date when="2017">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><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><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><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
<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>Pour manipuler ce document sous Unix (Dilib)
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