Information card for entry 2013088

Structure parameters

• Common name: indole
• Chemical name: Benzyl[3-bromo-1-(phenylsulfonyl)indol-2-ylmethyl]tolylamine
• Formula: C29 H25 Br N2 O2 S
• Calculated formula: C29 H25 Br N2 O2 S
• SMILES: Brc1c(n(S(=O)(=O)c2ccccc2)c2c1cccc2)CN(Cc1ccccc1)c1ccc(cc1)C
• Title of publication: Trimethyl[3-methyl-1-(<i>o</i>-tolenesulfonyl)indol-2-ylmethyl]ammonium iodide and benzyl[3-bromo-1-(phenylsulfonyl)indol-2-ylmethyl]tolylamine
• Authors of publication: Seshadri, P. R.; Velmurugan, D.; Govindaraj, J.; Kannadasan, S.; Srinivasan, P. C.; Shanmuga Sundara Raj, S.; Fun, H.-K.; Kim, M. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o700 - o703
• a: 9.742 ± 0.005 Å
• b: 12.211 ± 0.005 Å
• c: 12.446 ± 0.005 Å
• α: 61.362 ± 0.005°
• β: 99.119 ± 0.005°
• γ: 108.61 ± 0.005°
• Cell volume: 1231.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.117
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes