Information card for entry 4023051

Structure parameters

• Formula: C28 H31 N3 O7 S
• Calculated formula: C28 H31 N3 O7 S
• SMILES: c12C(=O)N(C[C@H]3[C@@H](c1c1ccccc1n2C(=O)OC(C)(C)C)N3S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C.c12C(=O)N(C[C@@H]3[C@H](c1c1ccccc1n2C(=O)OC(C)(C)C)N3S(=O)(=O)c1ccccc1)C(=O)OC(C)(C)C
• Title of publication: Preparation of Novel Unsymmetrical Bisindoles under Solvent-Free Conditions: Synthesis, Crystal Structures, and Mechanistic Aspects
• Authors of publication: Hanns Martin Kaiser; Ivo Zenz; Wei Fun Lo; Anke Spannenberg; Kristin Schröder; Haijun Jiao; Dirk Gördes; Matthias Beller; Man Kin Tse
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8847 - 8858
• a: 10.3736 ± 0.0004 Å
• b: 11.465 ± 0.0005 Å
• c: 13.1802 ± 0.0005 Å
• α: 88.041 ± 0.003°
• β: 71.034 ± 0.003°
• γ: 68.628 ± 0.003°
• Cell volume: 1374.19 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No