Information card for entry 2227399

Structure parameters

• Chemical name: 2-(Benzothiazol-2-ylsulfanyl)acetic acid
• Formula: C9 H7 N O2 S2
• Calculated formula: C9 H7 N O2 S2
• SMILES: C(=O)(CSc1nc2c(cccc2)s1)O
• Title of publication: 2-(Benzothiazol-2-ylsulfanyl)acetic acid
• Authors of publication: Fang, Zhi-li; Wang, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2912
• a: 6.0374 ± 0.0005 Å
• b: 19.245 ± 0.0017 Å
• c: 8.125 ± 0.0007 Å
• α: 90°
• β: 90.419 ± 0.001°
• γ: 90°
• Cell volume: 944.02 ± 0.14 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: 0.0368
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes