Information card for entry 7106167

Structure parameters

• Common name: 4-nitro-3,5-di(2,4-dichlorophenyl) cyclohexanone
• Formula: C18 H13 Cl4 N O3
• Calculated formula: C18 Cl4 N O3
• SMILES: Clc1c([C@H]2C(N(=O)=O)[C@@H](CC(=O)C2)c2c(Cl)cc(Cl)cc2)ccc(Cl)c1
• Title of publication: Efficient synthesis of optically active 4-nitro-cyclohexanones via bifunctional thiourea-base catalyzed double-Michael addition of nitromethane to dienones
• Authors of publication: Bin Wu; Guo-Gui Liu; Mei-Qiu Li; Yong Zhang; Shao-Yun Zhang; Jun-Ru Qiu; Xiao-Ping Xu; Shun-Jun Ji; Xing-Wang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 3992
• a: 11.575 ± 0.003 Å
• b: 7.6295 ± 0.0019 Å
• c: 21.699 ± 0.006 Å
• α: 90°
• β: 97.671 ± 0.006°
• γ: 90°
• Cell volume: 1899.1 ± 0.9 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 5.709
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No