Information card for entry 7107452

Structure parameters

• Formula: C14 H15 Br N2 O4
• Calculated formula: C14 H15 Br N2 O4
• SMILES: C(=O)([C@@](CCc1ccc(cc1)Br)(C#N)OC(=O)N(C)C)O
• 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: 8.4223 ± 0.0014 Å
• b: 6.1123 ± 0.0011 Å
• c: 14.743 ± 0.003 Å
• α: 90°
• β: 97.455 ± 0.002°
• γ: 90°
• Cell volume: 752.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No