Information card for entry 4025988

Structure parameters

• Formula: C16 H10 Br N O2
• Calculated formula: C16 H10 Br N O2
• SMILES: Brc1ccc([C@@H]2O[C@@]2(C#N)C(=O)c2ccccc2)cc1
• Title of publication: Organocatalytic Stereoselective Epoxidation of Trisubstituted Acrylonitriles
• Authors of publication: Claudia De Fusco; Consiglia Tedesco; Alessandra Lattanzi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 676 - 679
• a: 8.132 ± 0.004 Å
• b: 8.188 ± 0.004 Å
• c: 10.529 ± 0.005 Å
• α: 90°
• β: 91.449 ± 0.014°
• γ: 90°
• Cell volume: 700.8 ± 0.6 ų
• Cell temperature: 292 ± 1 K
• Ambient diffraction temperature: 292 ± 1 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: 0.0905
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No