Information card for entry 2242271

Structure parameters

• Chemical name: 5-[(<i>E</i>)-Styryl]-1,3,4-oxathiazol-2-one
• Formula: C10 H7 N O2 S
• Calculated formula: C10 H7 N O2 S
• SMILES: s1nc(oc1=O)/C=C/c1ccccc1
• Title of publication: Crystal structure determination as part of an ongoing undergraduate organic laboratory project: 5-[(<i>E</i>)-styryl]-1,3,4-oxathiazol-2-one
• Authors of publication: Nason, Trevor R.; Schriver, Melbourne J.; Hendsbee, Arthur D.; Masuda, Jason D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 9
• Pages of publication: 1298 - 1301
• a: 7.3948 ± 0.0011 Å
• b: 9.4609 ± 0.0013 Å
• c: 13.5183 ± 0.0019 Å
• α: 90°
• β: 95.771 ± 0.002°
• γ: 90°
• Cell volume: 941 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes