Information card for entry 4030167

Structure parameters

• Formula: C18 H21 Br N2 O3
• Calculated formula: C18 H21 Br N2 O3
• SMILES: Brc1ccc(C(=O)N/N=C2/[C@@](CCC(=C2)C)(C)C(=O)OCC)cc1
• Title of publication: Asymmetric enamine catalysis with β-ketoesters by chiral primary amine: divergent stereocontrol modes.
• Authors of publication: Xu, Changming; Zhang, Long; Luo, Sanzhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 23
• Pages of publication: 11517 - 11526
• a: 7.425 ± 0.002 Å
• b: 29.523 ± 0.007 Å
• c: 8.348 ± 0.002 Å
• α: 90°
• β: 107.871 ± 0.004°
• γ: 90°
• Cell volume: 1741.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0422
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No