Information card for entry 2013087

Structure parameters

• Common name: indole
• Chemical name: Trimethyl[3-methyl-1-(o-tolenesulfonyl)indol-2-ylmethyl]ammonium iodide
• Formula: C20 H25 I N2 O2 S
• Calculated formula: C20 H25 I N2 O2 S
• SMILES: [I-].S(=O)(=O)(n1c2c(cccc2)c(c1C[N+](C)(C)C)C)c1c(cccc1)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: 7.0259 ± 0.0001 Å
• b: 12.2874 ± 0.0002 Å
• c: 13.0484 ± 0.0003 Å
• α: 80.316 ± 0.001°
• β: 79.508 ± 0.001°
• γ: 74.462 ± 0.001°
• Cell volume: 1058.64 ± 0.03 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: 0.036
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes