Information card for entry 1506528

Structure parameters

• Formula: C19 H18 Br N O3
• Calculated formula: C19 H18 Br N O3
• SMILES: Brc1ccc(cc1)C(=O)N[C@H]([C@@H]1C[C@H]1C(=O)OC)c1ccccc1
• Title of publication: Three-component synthesis of alpha,beta-cyclopropyl-gamma-amino acids.
• Authors of publication: Wipf, Peter; Stephenson, Corey R. J.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1137 - 1140
• a: 5.3668 ± 0.0003 Å
• b: 14.348 ± 0.0007 Å
• c: 23.0874 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1777.8 ± 0.16 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.1031
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No