Information card for entry 2010807

Structure parameters

• Formula: C30 H24 N2 O2 S
• Calculated formula: C30 H24 N2 O2 S
• SMILES: S(=O)(=O)(n1c2c(n(c(c2c2c1cccc2)c1ccccc1)Cc1ccccc1)C)c1ccccc1
• Title of publication: The fused heterocycle 2-benzyl-3-methyl-1-phenyl-4-phenylsulfonyl-2<i>H</i>,4<i>H</i>-pyrrolo[3,4-<i>b</i>]indole
• Authors of publication: Simon, Wendy M.; Trujillo, Hernando A.; Pelkey, Erin T.; Gribble, Gordon W.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 461 - 462
• a: 10.3 ± 0.001 Å
• b: 13.39 ± 0.001 Å
• c: 9.322 ± 0.007 Å
• α: 105.65 ± 0.09°
• β: 98.62 ± 0.09°
• γ: 88.45 ± 0.03°
• Cell volume: 1223.9 ± 1.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.2 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: 0.151
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections: 2.342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No