Information card for entry 2311493

Structure parameters

• Chemical name: 5-(3-Phenylisothiazol-4-yl)-1,3,4-oxathiazol-2-one
• Formula: C11 H6 N2 O2 S2
• Calculated formula: C11 H6 N2 O2 S2
• SMILES: s1nc(c(C2OC(=O)SN=2)c1)c1ccccc1
• Title of publication: The crystal structures of two isomers of 5-(phenyl-iso-thia-zol-yl)-1,3,4-oxa-thia-zol-2-one.
• Authors of publication: Zhu, Shuguang; Schriver, Melbourne J.; Hendsbee, Arthur D.; Masuda, Jason D.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1726 - 1731
• a: 9.7202 ± 0.0006 Å
• b: 9.9723 ± 0.0006 Å
• c: 11.2165 ± 0.0007 Å
• α: 90°
• β: 90.399 ± 0.001°
• γ: 90°
• Cell volume: 1087.22 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No