Information card for entry 7221599

Structure parameters

• Formula: C30 H28 N2 O3
• Calculated formula: C30 H28 N2 O3
• SMILES: O=C1N(N=C([C@]21[C@@H](c1ccccc1)CC=C([C@H]2c1ccccc1)C(=O)OCC)C)c1ccccc1.O=C1N(N=C([C@@]21[C@H](c1ccccc1)CC=C([C@@H]2c1ccccc1)C(=O)OCC)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: 12.107 ± 0.002 Å
• b: 10.601 ± 0.002 Å
• c: 18.803 ± 0.004 Å
• α: 90°
• β: 98.78 ± 0.03°
• γ: 90°
• Cell volume: 2385 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No