Information card for entry 7157463

Structure parameters

• Formula: C31 H32 Br N3 O6
• Calculated formula: C31 H32 Br N3 O6
• SMILES: Brc1ccc([C@](OCc2ccccc2)([C@@]2(NC(=O)OC(C)(C)C)C(=O)N(N=C2C)c2ccccc2)C(=O)OC)cc1.Brc1ccc([C@@](OCc2ccccc2)([C@]2(NC(=O)OC(C)(C)C)C(=O)N(N=C2C)c2ccccc2)C(=O)OC)cc1
• Title of publication: A Rh-catalyzed three-component reaction for the diastereoselective synthesis of pyrazolone derivatives with contiguous quaternary stereocenters.
• Authors of publication: Ao, Chaoqun; Huang, Jingjing; Xu, Xinfang; Jia, Shikun; Kang, Zhenghui; Hu, Wenhao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 3466 - 3470
• a: 8.3958 ± 0.0001 Å
• b: 10.3211 ± 0.0002 Å
• c: 33.5425 ± 0.0005 Å
• α: 90°
• β: 91.208 ± 0.001°
• γ: 90°
• Cell volume: 2905.94 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No