Information card for entry 1549964

Structure parameters

• Formula: C23 H16 Br N3 O3
• Calculated formula: C23 H16 Br N3 O3
• SMILES: Brc1ccc2c(c1)n1C(=O)C[C@@H]([C@H](c1n2)c1ccc(cc1)N(=O)=O)c1ccccc1
• Title of publication: Carbene-catalyzed enantioselective oxidative coupling of enals and di(hetero)arylmethanes.
• Authors of publication: Chen, Qiao; Zhu, Tingshun; Majhi, Pankaj Kumar; Mou, Chengli; Chai, Huifang; Zhang, Jingjie; Zhuo, Shitian; Chi, Yonggui Robin
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 46
• Pages of publication: 8711 - 8715
• a: 5.7355 ± 0.0001 Å
• b: 16.4707 ± 0.0003 Å
• c: 10.5767 ± 0.0002 Å
• α: 90°
• β: 105.481 ± 0.0009°
• γ: 90°
• Cell volume: 962.91 ± 0.03 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: 0.0359
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No