The crystal structures of two isomers of 5-(phenylisothiazolyl)-1,3,4-oxathiazol-2-one
Identifieur interne : 001C48 ( Ncbi/Merge ); précédent : 001C47; suivant : 001C49The 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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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. 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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><pubmed><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">The crystal structures of two isomers of 5-(phenyl-iso-thia-zol-yl)-1,3,4-oxa-thia-zol-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:affiliation>Teva Pharmaceuticals, 3333 N Torrey Pines Ct, Suite 400, La Jolla, CA 92130.</nlm:affiliation><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:affiliation>Department of Chemistry, Crandall University, PO Box 6004, Moncton, New Brunswick, E1C 9L7, Canada.</nlm:affiliation><country xml:lang="fr">Canada</country><wicri:regionArea>Department of Chemistry, Crandall University, PO Box 6004, Moncton, New Brunswick, E1C 9L7</wicri:regionArea><wicri:noRegion>E1C 9L7</wicri:noRegion></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:affiliation>The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3, Canada.</nlm:affiliation><country xml:lang="fr">Canada</country><wicri:regionArea>The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3</wicri:regionArea><wicri:noRegion>B3H 3C3</wicri:noRegion></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:affiliation>The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3, Canada.</nlm:affiliation><country xml:lang="fr">Canada</country><wicri:regionArea>The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3</wicri:regionArea><wicri:noRegion>B3H 3C3</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PubMed</idno><date when="2017">2017</date><idno type="RBID">pubmed:29152360</idno><idno type="pmid">29152360</idno><idno type="doi">10.1107/S2056989017015067</idno><idno type="wicri:Area/PubMed/Corpus">000A86</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">000A86</idno><idno type="wicri:Area/PubMed/Curation">000A86</idno><idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">000A86</idno><idno type="wicri:Area/PubMed/Checkpoint">000A94</idno><idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">000A94</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en">The crystal structures of two isomers of 5-(phenyl-iso-thia-zol-yl)-1,3,4-oxa-thia-zol-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:affiliation>Teva Pharmaceuticals, 3333 N Torrey Pines Ct, Suite 400, La Jolla, CA 92130.</nlm:affiliation><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:affiliation>Department of Chemistry, Crandall University, PO Box 6004, Moncton, New Brunswick, E1C 9L7, Canada.</nlm:affiliation><country xml:lang="fr">Canada</country><wicri:regionArea>Department of Chemistry, Crandall University, PO Box 6004, Moncton, New Brunswick, E1C 9L7</wicri:regionArea><wicri:noRegion>E1C 9L7</wicri:noRegion></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:affiliation>The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3, Canada.</nlm:affiliation><country xml:lang="fr">Canada</country><wicri:regionArea>The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3</wicri:regionArea><wicri:noRegion>B3H 3C3</wicri:noRegion></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:affiliation>The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3, Canada.</nlm:affiliation><country xml:lang="fr">Canada</country><wicri:regionArea>The Atlantic Centre for Green Chemistry and the Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, B3H 3C3</wicri:regionArea><wicri:noRegion>B3H 3C3</wicri:noRegion></affiliation></author></analytic><series><title level="j">Acta crystallographica. Section E, Crystallographic communications</title><idno type="ISSN">2056-9890</idno><imprint><date when="2017" type="published">2017</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The syntheses and crystal structures of two isomers of phenyl iso-thia-zolyl oxa-thia-zolone, 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-phenyl-iso-thia-zol-5-yl)-1,3,4-oxa-thia-zol-2-one, (I), and 5-(3-phenyl-iso-thia-zol-4-yl)-1,3,4-oxa-thia-zol-2-one, (II)]. There are two almost planar (r.m.s. deviations = 0.032 and 0.063 Å) mol-ecules of isomer (I) in the asymmetric unit, which form centrosymmetric tetra-mers linked by strong S⋯N [3.072 (2) Å] and S⋯O contacts [3.089 (1) Å]. The tetra-mers are π-stacked parallel to the <i>a</i>-axis direction. The single mol-ecule in the asymmetric unit of isomer (II) is twisted into a non-planar conformation by steric repulsion [dihedral angles between the central iso-thia-zolyl ring and the pendant oxa-thia-zolone and phenyl rings are 13.27 (6) and 61.18 (7)°, respectively], which disrupts the π-conjugation between the heteroaromatic iso-thia-zoloyl ring and the non-aromatic oxa-thia-zolone 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 mol-ecule lead to a form of π-stacking not observed in isomer (I) or other oxa-thia-zolone derivatives.</div></front></TEI></pubmed></double></record>Pour manipuler ce document sous Unix (Dilib)
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