Information card for entry 2238883

Structure parameters

• Chemical name: 1-(2-Bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one
• Formula: C18 H16 Br N O3 S
• Calculated formula: C18 H16 Br N O3 S
• SMILES: CCC(=O)c1c2ccccc2n(c1CBr)S(=O)(=O)c1ccccc1
• Title of publication: 1-(2-Bromomethyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one
• Authors of publication: Umadevi, M.; Saravanan, V.; Yamuna, R.; Mohanakrishnan, A. K.; Chakkaravarthi, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: o1802 - o1803
• a: 10.2772 ± 0.0007 Å
• b: 8.661 ± 0.0006 Å
• c: 18.898 ± 0.0014 Å
• α: 90°
• β: 90.676 ± 0.002°
• γ: 90°
• Cell volume: 1682 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No