Information card for entry 2232825

Structure parameters

• Chemical name: Butyl 3-oxo-2,3-dihydrobenzo[<i>d</i>][1,2]thiazole-2-carboxylate
• Formula: C12 H13 N O3 S
• Calculated formula: C12 H13 N O3 S
• SMILES: S1N(C(=O)c2c1cccc2)C(=O)OCCCC
• Title of publication: Butyl 3-oxo-2,3-dihydrobenzo[<i>d</i>][1,2]thiazole-2-carboxylate
• Authors of publication: Yang, Jian-Xin; Wang, Xiang-Hui; Tan, Xue-Mei; Wang, Yin; Lin, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3409
• a: 11.73 ± 0.003 Å
• b: 11.925 ± 0.003 Å
• c: 8.443 ± 0.002 Å
• α: 90°
• β: 95.791 ± 0.004°
• γ: 90°
• Cell volume: 1175 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0877
• 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