Information card for entry 4133307

Structure parameters

• Formula: C33 H40 Br N3 O3
• Calculated formula: C33 H40 Br N3 O3
• SMILES: Br[C@H](/C=C/C(=O)n1nc(cc1c1ccc(cc1)C)c1ccc(cc1)C)[C@H](NC(=O)OC(C)(C)C)C1CCCCC1
• Title of publication: Catalytic Asymmetric Construction of Halogenated Stereogenic Carbon Centers by Direct Vinylogous Mannich-Type Reaction.
• Authors of publication: Zhong, Feng; Yue, Wen-Jun; Zhang, Hai-Jun; Zhang, Cheng-Yuan; Yin, Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 45
• Pages of publication: 15170 - 15175
• a: 11.5281 ± 0.0003 Å
• b: 9.2306 ± 0.0002 Å
• c: 30.703 ± 0.0007 Å
• α: 90°
• β: 96.237 ± 0.001°
• γ: 90°
• Cell volume: 3247.81 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No