Information card for entry 7061672

Structure parameters

• Formula: C35 H30 Cl N4 O4
• Calculated formula: C35 H30 Cl N4 O4
• SMILES: Clc1cc([C@@H]2N[C@@]3([C@@H](C(=O)OCC)[C@]42c2c(N(C4=O)C)cccc2)[C@H](NN(C3=O)c2ccccc2)c2ccccc2)ccc1
• Title of publication: Catalytic asymmetric construction of dispirotriheterocyclic structures through [3+2] cycloadditions of 4-amino pyrazolone-based azomethine ylides
• Authors of publication: Huang, Yue; Bao, Xiaoze; Wei, Xingfu; Zhang, Jianfang; Nawaz, Shah; Qu, Jingping; Wang, Baomin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 14155 - 14158
• a: 6.4132 ± 0.0004 Å
• b: 10.9919 ± 0.0007 Å
• c: 40.683 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2867.9 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0623
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No