Information card for entry 7152822

Structure parameters

• Formula: C28 H21 Br N2 O3
• Calculated formula: C28 H21 Br N2 O3
• SMILES: O(C(=O)C(=C)[C@@H](c1ccccc1)[C@@]1(c2ccccc2C=CN1C(=O)c1ccc(Br)cc1)C#N)C
• Title of publication: Asymmetric organocatalytic allylic alkylation of Reissert compounds: a facile access to chiral 1,1-disubstituted 1,2-dihydroisoquinolines.
• Authors of publication: Qin, Tian-You; Liao, Wei-Wei; Zhang, Yan-Jing; Zhang, Sean Xiao-An
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 984 - 990
• a: 9.098 ± 0.003 Å
• b: 15.524 ± 0.006 Å
• c: 17.674 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2496.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No