Information card for entry 2205626

Structure parameters

• Chemical name: 2-(3-Bromo-1-phenylsulfonyl-1H-indole-2-ylmethylsulfanyl)-6-methyl-1H- benzimidazole
• Formula: C23 H18 Br N3 O2 S2
• Calculated formula: C23 H18 Br N3 O2 S2
• SMILES: Brc1c(n(S(=O)(=O)c2ccccc2)c2c1cccc2)CSc1[nH]c2cc(C)ccc2n1
• Title of publication: 2-(3-Bromo-1-phenylsulfonyl-1<i>H</i>-indol-2-ylmethylsulfanyl)-6-methyl-1<i>H</i>-benzimidazole
• Authors of publication: T. Ravishankar; K. Chinnakali; N. Arumugam; P. C. Srinivasan; Anwar Usman; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1184 - o1186
• a: 9.8818 ± 0.0005 Å
• b: 24.3572 ± 0.0013 Å
• c: 9.7867 ± 0.0005 Å
• α: 90°
• β: 99.42 ± 0.001°
• γ: 90°
• Cell volume: 2323.8 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes