Information card for entry 1512173

Structure parameters

• Formula: C34 H29 Br N2 O4
• Calculated formula: C34 H24 Br N2 O4
• SMILES: Brc1ccc2c([C@]3(C(=O)N(Cc4ccccc4)c4c3cccc4)[C@@H](O)C(=O)OCC)cn(c2c1)Cc1ccccc1.Brc1ccc2c([C@@]3(C(=O)N(Cc4ccccc4)c4c3cccc4)[C@H](O)C(=O)OCC)cn(c2c1)Cc1ccccc1
• Title of publication: Highly Efficient Synthesis of Mixed 3,3′-Bisindoles via Rh(II)-Catalyzed Three-Component Reaction of 3-Diazooxindoles with Indoles and Ethyl Glyoxylate
• Authors of publication: Xing, Dong; Jing, Changcheng; Li, Xinfeng; Qiu, Huang; Hu, Wenhao
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3578
• a: 12.0261 ± 0.0003 Å
• b: 12.2758 ± 0.0004 Å
• c: 20.3157 ± 0.0006 Å
• α: 90°
• β: 105.703 ± 0.001°
• γ: 90°
• Cell volume: 2887.27 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No