Information card for entry 7107453

Structure parameters

• Formula: C20 H19 Br N2 O3
• Calculated formula: C20 H19 Br N2 O3
• SMILES: C(#N)[C@](CCc1ccc(cc1)Br)(C(=O)c1ccccc1)OC(=O)N(C)C
• Title of publication: Enantioselective Trapping of an a-Chiral Carbanion of Acyclic Nitrile by a Carbon Electrophile
• Authors of publication: Michiko Sasaki; Tomo Takegawa; Hidaka Ikemoto; Masatoshi Kawahata; Kentaro Yamaguchi; Kei Takeda
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2897
• a: 16.499 ± 0.007 Å
• b: 6.349 ± 0.003 Å
• c: 18.273 ± 0.008 Å
• α: 90°
• β: 98.851 ± 0.006°
• γ: 90°
• Cell volume: 1891.3 ± 1.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No