Information card for entry 7156837

Structure parameters

• Formula: C33 H23 Br F3 N4 O2
• Calculated formula: C33 H23 Br F3 N4 O2
• Title of publication: The catalytic asymmetric synthesis of CF₃-containing spiro-oxindole-pyrrolidine-pyrazolone compounds through squaramide-catalyzed 1,3-dipolar cycloaddition.
• Authors of publication: Wang, Cui; Wen, Dongwa; Chen, Hui; Deng, Yabo; Liu, Xueting; Liu, Xin; Wang, Li; Gao, Fengyun; Guo, Yifei; Sun, Mengmeng; Wang, Kairong; Yan, Wenjin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5514 - 5519
• a: 9.9148 ± 0.0003 Å
• b: 10.2958 ± 0.0003 Å
• c: 14.4151 ± 0.0005 Å
• α: 90°
• β: 109.169 ± 0.002°
• γ: 90°
• Cell volume: 1389.92 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No