Information card for entry 7221602

Structure parameters

• Formula: C27 H27 Cl N2 O5
• Calculated formula: C27 H27 Cl N2 O5
• SMILES: Clc1ccc(cc1)[C@@H]1CC=C([C@H]([C@@]21C(=O)N(N=C2C)c1ccccc1)C(=O)OCC)C(=O)OCC
• Title of publication: Phosphine-catalyzed [4 + 2] cycloaddition of unsaturated pyrazolones with allenoates: a concise approach toward spiropyrazolones
• Authors of publication: Yang, Wenjun; Zhang, Yunpeng; Qiu, Shuxian; Zhao, Chuanqi; Zhang, Lei; Liu, Honglei; Zhou, Leijie; Xiao, Yumei; Guo, Hongchao
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 77
• Pages of publication: 62343
• a: 10.513 ± 0.002 Å
• b: 13.093 ± 0.003 Å
• c: 17.827 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2453.8 ± 0.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0371
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No