Information card for entry 2231472

Structure parameters

• Chemical name: Propyl 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)OCCC
• Title of publication: Propyl 3-oxo-2,3-dihydro-1,2-benzothiazole-2-carboxylate
• Authors of publication: Wang, Xiang-hui; Yang, Jian-xin; You, Cheng-hang; Lin, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2237
• a: 16.235 ± 0.007 Å
• b: 5.123 ± 0.002 Å
• c: 12.791 ± 0.006 Å
• α: 90°
• β: 90.72 ± 0.007°
• γ: 90°
• Cell volume: 1063.8 ± 0.8 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: 0.0529
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.099
• 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