Information card for entry 7125033

Structure parameters

• Chemical name: (S)-4-benzyl-3-(4-bromophenyl)-4-chloro-4,5-dihydro-1H-pyrazol-5-one
• Formula: C22 H16 Br Cl N2 O
• Calculated formula: C22 H16 Br Cl N2 O
• Title of publication: Asymmetric chlorination of 4-substituted pyrazolones catalyzed by natural cinchona alkaloid.
• Authors of publication: Bao, Xiaoze; Wei, Shiqiang; Zou, Liwei; He, Yuli; Xue, Fuzhao; Qu, Jingping; Wang, Baomin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 76
• Pages of publication: 11426 - 11429
• a: 8.048 ± 0.003 Å
• b: 9.69 ± 0.003 Å
• c: 25.348 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1976.8 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0427
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No