Information card for entry 1545963

Structure parameters

• Formula: C23 H21 Br N2 O
• Calculated formula: C23 H21 Br N2 O
• SMILES: [C@@H]([C@H](Cc1ccccc1)C#N)(c1c(cccc1)Br)Nc1ccc(cc1)OC.[C@H]([C@@H](Cc1ccccc1)C#N)(c1c(cccc1)Br)Nc1ccc(cc1)OC
• Title of publication: Base-Controlled Diastereoselective Synthesis of Either anti- or syn-β-Aminonitriles.
• Authors of publication: Anderson, James C.; Campbell, Ian B.; Campos, Sebastien; Rundell, Christopher D.; Shannon, Jonathan; Tizzard, Graham J.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1918 - 1921
• a: 9.5441 ± 0.0002 Å
• b: 7.5459 ± 0.0002 Å
• c: 27.2946 ± 0.0019 Å
• α: 90°
• β: 96.595 ± 0.007°
• γ: 90°
• Cell volume: 1952.72 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No