Information card for entry 7221600

Structure parameters

• Formula: C27 H27 Br N2 O5
• Calculated formula: C27 H27 Br N2 O5
• SMILES: Brc1cc([C@@H]2[C@@]3([C@@H](C(=CC2)C(=O)OCC)C(=O)OCC)C(=O)N(N=C3C)c2ccccc2)ccc1.Brc1cc([C@H]2[C@]3([C@H](C(=CC2)C(=O)OCC)C(=O)OCC)C(=O)N(N=C3C)c2ccccc2)ccc1
• 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: 16.786 ± 0.002 Å
• b: 16.7779 ± 0.0019 Å
• c: 35.405 ± 0.004 Å
• α: 90°
• β: 92.779 ± 0.002°
• γ: 90°
• Cell volume: 9960 ± 2 ų
• Cell temperature: 223.15 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No