Information card for entry 2201401

Structure parameters

• Chemical name: 2-Bromo-N-[3-bromo-N-(phenylsulfonyl)indol-2-ylmethyl]aniline
• Formula: C21 H16 Br2 N2 O2 S
• Calculated formula: C21 H16 Br2 N2 O2 S
• SMILES: Brc1c(NCc2n(S(=O)(=O)c3ccccc3)c3c(c2Br)cccc3)cccc1
• Title of publication: 2-Bromo-<i>N</i>-[3-bromo-<i>N</i>-(phenylsulfonyl)indol-2-ylmethyl]aniline
• Authors of publication: Govind, M. M.; Govindaraj, J.; Rajakannan, V.; Velmurugan, D.; Moon-Jib Kim; Srinivasan, P. C.; Kannadasan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1241 - o1243
• a: 12.3288 ± 0.0009 Å
• b: 8.41 ± 0.0008 Å
• c: 19.441 ± 0.002 Å
• α: 90°
• β: 106.296 ± 0.007°
• γ: 90°
• Cell volume: 1934.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2404
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No