Information card for entry 2212494

Structure parameters

• Chemical name: 3-Bromo-2-bromomethyl-1-phenylsulfonyl-1H-indole
• Formula: C15 H11 Br2 N O2 S
• Calculated formula: C15 H11 Br2 N O2 S
• SMILES: Brc1c(n(S(=O)(=O)c2ccccc2)c2ccccc12)CBr
• Title of publication: 3-Bromo-2-bromomethyl-1-phenylsulfonyl-1<i>H</i>-indole
• Authors of publication: P. Sakthivel; K. Sethusankar; P. Jai Sankar; P. S. Joseph
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1521 - o1522
• a: 7.573 ± 0.0001 Å
• b: 9.522 ± 0.0001 Å
• c: 10.966 ± 0.0002 Å
• α: 102.048 ± 0.002°
• β: 90.763 ± 0.001°
• γ: 101.462 ± 0.002°
• Cell volume: 756.68 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes