Information card for entry 7152809

Structure parameters

• Formula: C27 H22 Br Cl N2 O2
• Calculated formula: C27 H22 Br Cl N2 O2
• SMILES: Brc1ccc([C@H]2[C@]3([C@@H](CC(=O)C2)c2c(cccc2)Cl)C(=O)N(c2ccccc2)N=C3C)cc1
• Title of publication: An organocatalytic asymmetric double Michael cascade reaction of unsaturated ketones and unsaturated pyrazolones: highly efficient synthesis of spiropyrazolone derivatives.
• Authors of publication: Liang, Jinyan; Chen, Qiao; Liu, Luping; Jiang, Xianxing; Wang, Rui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1441 - 1445
• a: 8.258 ± 0.003 Å
• b: 11.699 ± 0.004 Å
• c: 23.879 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2307 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No