Information card for entry 7120227

Structure parameters

• Formula: C31 H25 N O3
• Calculated formula: C31 H25 N O3
• SMILES: O1C(=O)[C@@H]([C@@H](C2=C1C(=O)N(C2)Cc1ccccc1)c1c2ccccc2ccc1)Cc1ccccc1
• Title of publication: Highly Enantioselective Synthesis of Fused Bicyclic Dihydropyranones via Low-loading N-Heterocyclic Carbene Organocatalysis
• Authors of publication: Li, Jun-Long; Fu, Lu; Wu, Jiao; Yang, Kai-Chuan; Li, Qing-Zhu; Gou, Xiaojun; Peng, Cheng; Han, Bo; Shen, Xu-Dong
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 6.15832 ± 0.00019 Å
• b: 17.7083 ± 0.0006 Å
• c: 21.1704 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2308.7 ± 0.12 ų
• Cell temperature: 293.1 ± 0.1 K
• Ambient diffraction temperature: 293.1 ± 0.1 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: 0.0497
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No