Information card for entry 4102812

Structure parameters

• Formula: C31 H25 N O3
• Calculated formula: C31 H25 N O3
• SMILES: O1C(=O)[C@@](N=C1c1ccccc1)([C@H](CC(=O)c1ccccc1)c1ccccc1)Cc1ccccc1
• 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: 9.3195 ± 0.0011 Å
• b: 10.599 ± 0.0012 Å
• c: 24.308 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2401.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No