Information card for entry 2011006

Structure parameters

• Formula: C21 H21 N3 O4 S
• Calculated formula: C21 H21 N3 O4 S
• SMILES: S(=O)(=O)(N[C@H]1CC[C@H](c2c1[nH]c(c2)C=O)c1[nH]c(cc1)C=O)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]1CC[C@@H](c2c1[nH]c(c2)C=O)c1[nH]c(cc1)C=O)c1ccc(cc1)C
• Title of publication: The conversion of a pyrrole trimer derivative into a 4,5,6,7-tetrahydro-4-(pyrrol-2-yl)indol-7-yltosylaminoindole
• Authors of publication: Zhao, Yuekun; Helliwell, Madeleine; Joule, John A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 714 - 715
• a: 11.788 ± 0.002 Å
• b: 6.6204 ± 0.0016 Å
• c: 25.057 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1955.5 ± 0.6 ų
• Cell temperature: 293.2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No