Information card for entry 7221601

Structure parameters

• Formula: C30 H28 N2 O3
• Calculated formula: C30 H28 N2 O3
• SMILES: O=C1N(N=C([C@@]21[C@@H](CC=C([C@H]2c1ccccc1)C(=O)OCC)c1ccccc1)C)c1ccccc1.O=C1N(N=C([C@]21[C@H](CC=C([C@@H]2c1ccccc1)C(=O)OCC)c1ccccc1)C)c1ccccc1
• 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: 9.994 ± 0.003 Å
• b: 10.991 ± 0.006 Å
• c: 12.398 ± 0.008 Å
• α: 107.882 ± 0.004°
• β: 108.124 ± 0.01°
• γ: 95.032 ± 0.006°
• Cell volume: 1206.2 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No