Information card for entry 2220489

Structure parameters

• Chemical name: 6-Chloro-1-(3,5-dimethylphenylsulfonyl)-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Formula: C15 H13 Cl N2 O3 S
• Calculated formula: C15 H13 Cl N2 O3 S
• SMILES: S(=O)(=O)(n1c2c([nH]c1=O)ccc(Cl)c2)c1cc(cc(c1)C)C
• Title of publication: 6-Chloro-1-(3,5-dimethylphenylsulfonyl)-1<i>H</i>-benzimidazol-2(3<i>H</i>)-one
• Authors of publication: Meneghetti, Fiorella; Bombieri, Gabriella; Logoteta, Patrizia; De Luca, Laura
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o159
• a: 12.173 ± 0.003 Å
• b: 14.036 ± 0.003 Å
• c: 8.949 ± 0.002 Å
• α: 90°
• β: 95.77 ± 0.02°
• γ: 90°
• Cell volume: 1521.3 ± 0.6 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: 0.0681
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes