Information card for entry 7151987

Structure parameters

• Formula: C18 H15 Cl2 N O3
• Calculated formula: C18 H15 Cl2 N O3
• SMILES: Clc1c([C@H]2C(=C)C=C(C=O)C[C@]2(C(=O)OCC)C#N)ccc(Cl)c1.Clc1c([C@@H]2C(=C)C=C(C=O)C[C@@]2(C(=O)OCC)C#N)ccc(Cl)c1
• Title of publication: Bifunctional phosphine-catalyzed cross-Rauhut-Currier/Michael/aldol condensation triple domino reaction: synthesis of functionalized cyclohexenes.
• Authors of publication: Xie, Peizhong; Huang, You; Lai, Wenqing; Meng, Xiangtai; Chen, Ruyu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 6707 - 6714
• a: 6.9697 ± 0.0014 Å
• b: 9.891 ± 0.002 Å
• c: 13.577 ± 0.003 Å
• α: 91.1 ± 0.03°
• β: 103.89 ± 0.03°
• γ: 109.35 ± 0.03°
• Cell volume: 852.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No