Information card for entry 2232086

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-3,5-dimethyl-1λ^6^,2-thiazine-1,1-dione
• Formula: C12 H12 Cl N O2 S
• Calculated formula: C12 H12 Cl N O2 S
• SMILES: Clc1ccc(N2S(=O)(=O)C=C(C=C2C)C)cc1
• Title of publication: 2-(4-Chlorophenyl)-3,5-dimethyl-1λ^6^,2-thiazine-1,1-dione
• Authors of publication: Braim, Rostam R.; Aziz Ketuly, Kamal; A. Hadi, A. Hamid; Khaledi, Hamid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2775
• a: 11.2237 ± 0.0001 Å
• b: 15.1606 ± 0.0002 Å
• c: 7.8752 ± 0.0001 Å
• α: 90°
• β: 108.45 ± 0.0008°
• γ: 90°
• Cell volume: 1271.15 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes