Information card for entry 2007262

Structure parameters

• Formula: C22 H16 Br N O4 S
• Calculated formula: C22 H16 Br N O4 S
• SMILES: n1(c(c(c2ccccc12)Br)COC(=O)c1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: (3-Bromo-1-phenylsulfonyl-2-indolyl)methyl Benzoate
• Authors of publication: Govindasamy, L.; Velmurugan, D.; Ravikumar, K.; Mohanakrishnan, A.K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 635 - 637
• a: 9.012 ± 0.002 Å
• b: 13.492 ± 0.002 Å
• c: 16.808 ± 0.002 Å
• α: 90°
• β: 95.991 ± 0.001°
• γ: 90°
• Cell volume: 2032.5 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0909
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections: 0.1311
• Weighted residual factors for significantly intense reflections: 0.1101
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No