Information card for entry 2233070

Structure parameters

• Chemical name: 2-Methyl-12<i>H</i>-benzimidazo[2,1-<i>b</i>][1,3]benzothiazin-12-one
• Formula: C15 H10 N2 O S
• Calculated formula: C15 H10 N2 O S
• SMILES: S1c2ccc(C)cc2C(=O)n2c1nc1c2cccc1
• Title of publication: 2-Methyl-12<i>H</i>-benzimidazo[2,1-<i>b</i>][1,3]benzothiazin-12-one
• Authors of publication: Wang, Zhiming; Yu, Bin; Li, Shen; Zou, Caihong; Sun, Xiaoqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3506
• a: 11.7737 ± 0.0005 Å
• b: 8.1122 ± 0.0003 Å
• c: 26.0694 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2489.9 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes