Information card for entry 4028692

Structure parameters

• Formula: C22 H18 Cl N O4
• Calculated formula: C22 H18 Cl N O4
• SMILES: Clc1ccc(C2=C(C[C@H]3[C@@H]2C(=O)N(c2ccccc2)C3=O)C(=O)OCC)cc1.Clc1ccc(C2=C(C[C@@H]3[C@H]2C(=O)N(c2ccccc2)C3=O)C(=O)OCC)cc1
• Title of publication: Highly Chemoselective Rauhut-Currier Reaction between Maleimides and Enones and Dual Phosphine-Mediated One-Pot Synthesis of Bicyclic and Polycyclic Skeletons
• Authors of publication: Rong Zhou; Jianfang Wang; Jia Yu; Zhengjie He
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10596 - 10604
• a: 17.561 ± 0.004 Å
• b: 7.9588 ± 0.0016 Å
• c: 13.637 ± 0.003 Å
• α: 90°
• β: 91.7 ± 0.03°
• γ: 90°
• Cell volume: 1905.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No