Information card for entry 2239408

Structure parameters

• Chemical name: 2-Bromo-1-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one
• Formula: C17 H14 Br N O3 S
• Calculated formula: C17 H14 Br N O3 S
• SMILES: CC(C(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)Br
• Title of publication: 2-Bromo-1-(1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propan-1-one
• Authors of publication: Ramathilagam, C.; Umarani, P. R.; Saravanan, V.; Mohanakrishnan, A. K.; Gunasekaran, B.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o295 - o296
• a: 8.7539 ± 0.0003 Å
• b: 10.9968 ± 0.0004 Å
• c: 17.5801 ± 0.0007 Å
• α: 90°
• β: 99.231 ± 0.002°
• γ: 90°
• Cell volume: 1670.43 ± 0.11 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: 0.1081
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes