Information card for entry 2231623

Structure parameters

• Chemical name: Isopropyl 3-oxo-2,3-dihydro-1,2-benzothiazole-2-carboxylate
• Formula: C11 H11 N O3 S
• Calculated formula: C11 H11 N O3 S
• SMILES: S1N(C(=O)c2c1cccc2)C(=O)OC(C)C
• Title of publication: Isopropyl 3-oxo-2,3-dihydro-1,2-benzothiazole-2-carboxylate
• Authors of publication: Wang, Xiang-hui; Lin, Qiang; Yang, Jian-xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2477
• a: 4.6218 ± 0.0019 Å
• b: 11.621 ± 0.005 Å
• c: 20.51 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1101.6 ± 0.8 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: 0.056
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes