Information card for entry 1504691

Structure parameters

• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: O[C@H]1[C@@H]([C@H](N(C)C1=O)[C@@H](O)c1ccccc1)c1ccccc1.O[C@@H]1[C@H]([C@@H](N(C)C1=O)[C@H](O)c1ccccc1)c1ccccc1
• Title of publication: Reversal of nucleophilicity of enamides in water: control of cyclization pathways by reaction media for the orthogonal synthesis of dihydropyridinone and pyrrolidinone Clausena alkaloids.
• Authors of publication: Yang, Luo; Zheng, Qi-Yu; Wang, De-Xian; Huang, Zhi-Tang; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2461 - 2464
• a: 14.4 ± 0.003 Å
• b: 7.7917 ± 0.0016 Å
• c: 13.79 ± 0.003 Å
• α: 90°
• β: 98.05 ± 0.03°
• γ: 90°
• Cell volume: 1532 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No