Information card for entry 2240349

Structure parameters

• Chemical name: (2-Bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)(phenyl)methanone
• Formula: C22 H16 Br N O3 S
• Calculated formula: C22 H16 Br N O3 S
• SMILES: c1(ccccc1)S(=O)(=O)n1c2ccccc2c(c1CBr)C(=O)c1ccccc1
• Title of publication: Crystal structure of (2-bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)(phenyl)methanone
• Authors of publication: Umadevi, M.; Saravanan, V.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o86 - o87
• a: 10.3629 ± 0.0005 Å
• b: 13.4156 ± 0.0007 Å
• c: 14.1777 ± 0.0008 Å
• α: 90°
• β: 92.864 ± 0.002°
• γ: 90°
• Cell volume: 1968.59 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes