Information card for entry 2214643

Structure parameters

• Chemical name: 2-Benzyl-4-(phenylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indole
• Formula: C23 H20 N2 O2 S
• Calculated formula: C23 H20 N2 O2 S
• SMILES: S(=O)(=O)(n1c2c(c3CN(Cc13)Cc1ccccc1)cccc2)c1ccccc1
• Title of publication: 2-Benzyl-4-(phenylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-<i>b</i>]indole
• Authors of publication: Kishbaugh, Tara L. S.; Gribble, Gordon W.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3410 - o3410
• a: 9.178 ± 0.002 Å
• b: 9.6463 ± 0.0017 Å
• c: 12.0124 ± 0.0014 Å
• α: 78.68 ± 0.012°
• β: 110.275 ± 0.013°
• γ: 107.904 ± 0.018°
• Cell volume: 944.5 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes