Information card for entry 1554696

Structure parameters

• Common name: (R)-4-benzyl-4-((S)-(4-chlorophenyl)(2-hydroxy-3-methoxyphenyl)methyl)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
• Chemical name: (R)-4-benzyl-4-((S)-(4-chlorophenyl)(2-hydroxy-3-methoxyphenyl)methyl)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
• Formula: C31 H29 Cl N2 O4
• Calculated formula: C31 H29 Cl N2 O4
• SMILES: Clc1ccc([C@H]([C@]2(C(=O)N(N=C2C)c2ccccc2)Cc2ccccc2)c2cccc(OC)c2O)cc1.O
• Title of publication: Asymmetric organocatalytic conjugated addition of pyrazolin-5-ones to ortho-quinomethanes: construction of vicinal tertiary and all-carbon quaternary stereocenters
• Authors of publication: Chu, Ming-Ming; Qi, Suo-Suo; Ju, Wan-Zhen; Wang, Yi-Feng; Chen, Xue-Yang; Xu, Dan-Qian; Xu, Zhen-Yuan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1140
• a: 9.0064 ± 0.0003 Å
• b: 9.7885 ± 0.0003 Å
• c: 30.9078 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.81 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No