Information card for entry 1549963

Structure parameters

• Formula: C23 H16 Cl N3 O3
• Calculated formula: C23 H16 Cl N3 O3
• SMILES: C1(=O)C[C@@H]([C@H](c2n1c1c(cccc1)n2)c1ccc(cc1)N(=O)=O)c1ccc(cc1)Cl
• 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: 11.0105 ± 0.0003 Å
• b: 11.0264 ± 0.0002 Å
• c: 15.8268 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1921.47 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No