Information card for entry 2232845

Structure parameters

• Chemical name: 2-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetic acid
• Formula: C9 H7 N O3 S
• Calculated formula: C9 H7 N O3 S
• SMILES: S1N(C(=O)c2c1cccc2)CC(=O)O
• Title of publication: 2-(3-Oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetic acid
• Authors of publication: Wang, Xiang-hui; Yang, Jian-Xin; You, Cheng-hang; Tan, Xue-mei; Lin, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3295
• a: 4.7774 ± 0.0011 Å
• b: 11.367 ± 0.003 Å
• c: 16.159 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 877.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes