Information card for entry 2214642

Structure parameters

• Chemical name: 2-tert-Butyl-4-(phenylsulfonyl)-1,2,3,4-tetrahydropyrrolo[3,4-b]indole
• Formula: C20 H22 N2 O2 S
• Calculated formula: C20 H22 N2 O2 S
• SMILES: S(=O)(=O)(n1c2c(c3CN(Cc13)C(C)(C)C)cccc2)c1ccccc1
• Title of publication: 2-<i>tert</i>-Butyl-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: o3409 - o3409
• a: 18.113 ± 0.005 Å
• b: 16.14 ± 0.009 Å
• c: 12.146 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3551 ± 3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.193
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.2041
• Weighted residual factors for all reflections included in the refinement: 0.283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes