Information card for entry 7150179

Structure parameters

• Formula: C31 H25 Cl N2 O
• Calculated formula: C31 H25 Cl N2 O
• SMILES: Clc1ccc(C(=O)N2C[C@H](c3c4ccccc4n(c3[C@@H]2c2ccccc2)C)c2ccccc2)cc1
• Title of publication: Enantioselective Friedel-Crafts type addition of indoles to nitro-olefins using a chiral hydrogen-bonding catalyst‒synthesis of optically active tetrahydro-beta-carbolines.
• Authors of publication: Zhuang, Wei; Hazell, Rita G.; Jørgensen, Karl Anker
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 14
• Pages of publication: 2566 - 2571
• a: 10.0175 ± 0.0008 Å
• b: 10.0175 ± 0.0008 Å
• c: 21.2378 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1845.7 ± 0.2 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No