Information card for entry 2217872

Structure parameters

• Chemical name: 3-Bromomethyl-2-chloromethyl-1-phenylsulfonyl-1<i>H</i>-indole
• Formula: C16 H13 Br Cl N O2 S
• Calculated formula: C16 H13 Br Cl N O2 S
• SMILES: BrCc1c2ccccc2n(c1CCl)S(=O)(=O)c1ccccc1
• Title of publication: 3-Bromomethyl-2-chloromethyl-1-phenylsulfonyl-1<i>H</i>-indole
• Authors of publication: Chakkaravarthi, G.; Dhayalan, V.; Mohanakrishnan, A. K.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o749
• a: 11.8501 ± 0.0009 Å
• b: 16.3525 ± 0.0013 Å
• c: 8.5793 ± 0.0006 Å
• α: 90°
• β: 108.766 ± 0.003°
• γ: 90°
• Cell volume: 1574.1 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0992
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes