Information card for entry 4023111

Structure parameters

• Formula: C13 H17 N O3
• Calculated formula: C13 H17 N O3
• SMILES: O[C@@H]([C@@H]1N(Cc2ccccc2)C(=O)C[C@@H]1O)C
• Title of publication: Complementary Stereocontrolled Approaches to 2-Pyrrolidinones Bearing a Vicinal Amino Diol Subunit with Three Continuous Chiral Centers: A Formal Asymmetric Synthesis of (-)-Detoxinine
• Authors of publication: Xiang Zhou; Wen-Jun Liu; Jian-Liang Ye; Pei-Qiang Huang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8904 - 8909
• a: 4.6829 ± 0.0017 Å
• b: 9.907 ± 0.004 Å
• c: 25.146 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166.6 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No