Information card for entry 7132391

Structure parameters

• Formula: C24 H18 Br N3 O3
• Calculated formula: C24 H18 Br N3 O3
• SMILES: Brc1ccc2oc(=O)c(c(c2c1)C[C@@H](c1ccccc1)CC(=O)c1nccn1C)C#N
• Title of publication: Catalytic asymmetric conjugate addition of coumarins to unsaturated ketones catalyzed by a chiral-at-metal Rh(III) complex.
• Authors of publication: Chen, Xiangjie; Zhao, Yujie; Huang, Cheng; Zhao, Zhifei; Zhao, Weiwei; Li, Shi-Wu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 60
• Journal issue: 2
• Pages of publication: 236 - 239
• a: 10.11185 ± 0.00014 Å
• b: 13.81714 ± 0.00017 Å
• c: 15.0875 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2107.98 ± 0.05 ų
• Cell temperature: 220 ± 0.1 K
• Ambient diffraction temperature: 220 ± 0.1 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: 0.0304
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No