Information card for entry 7129372

Structure parameters

• Formula: C31 H29 N3 O3
• Calculated formula: C31 H29 N3 O3
• SMILES: O=C1N(CN(C[C@@]1(NC(=O)c1ccc(OC)cc1)Cc1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Enantioselective formal [2+2+2] cycloaddition of 1,3,5-triazinanes to construct tetrahydropyrimidin-4-one derivatives
• Authors of publication: Ruan, Peiran; Tang, Qiong; Yang, Zun; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 10.0721 ± 0.0003 Å
• b: 12.0638 ± 0.0004 Å
• c: 20.9044 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2540.05 ± 0.13 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.0561
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No