Information card for entry 4102811

Structure parameters

• Formula: C32 H26 Cl3 N O3
• Calculated formula: C32 H26 Cl3 N O3
• SMILES: Clc1cc([C@@H]2[C@](NC(=O)c3ccccc3)(C(=O)OC(=C2)c2ccccc2)Cc2ccccc2)ccc1.ClCCl
• Title of publication: Chiral Bisguanidine-Catalyzed Inverse-Electron-Demand Hetero-Diels-Alder Reaction of Chalcones with Azlactones
• Authors of publication: Shunxi Dong; Xiaohua Liu; Xiaohong Chen; Fang Mei; Yulong Zhang; Bo Gao; Lili Lin; Xiaoming Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10650 - 10651
• a: 11.845 ± 0.003 Å
• b: 10.783 ± 0.002 Å
• c: 12.35 ± 0.003 Å
• α: 90°
• β: 117.8 ± 0.03°
• γ: 90°
• Cell volume: 1395.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No