Information card for entry 2233426

Structure parameters

• Chemical name: 3-Fluoro-12<i>H</i>-benzimidazo[2,1-<i>b</i>][1,3]benzothiazin-12-one
• Formula: C14 H7 F N2 O S
• Calculated formula: C14 H7 F N2 O S
• SMILES: S1c2nc3c(n2C(=O)c2c1cc(F)cc2)cccc3
• Title of publication: 3-Fluoro-12<i>H</i>-benzimidazo[2,1-<i>b</i>][1,3]benzothiazin-12-one
• Authors of publication: Wang, Zhiming; Yu, Bin; Zhang, Xiuqin; Cui, Yuan; Sun, Xiaoqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o390
• a: 9.5027 ± 0.0012 Å
• b: 7.0759 ± 0.0009 Å
• c: 16.931 ± 0.002 Å
• α: 90°
• β: 94.375 ± 0.003°
• γ: 90°
• Cell volume: 1135.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes