Information card for entry 1504066

Structure parameters

• Formula: C16 H17 N O3
• Calculated formula: C16 H17 N O3
• SMILES: N12c3c([C@@H]4[C@](OC(=O)C4)(C[C@@H]2CCC1=O)C)cccc3
• Title of publication: Synthetic study on tetrapetalones: stereoselective cyclization of N-acyliminium ion to construct substituted 1-benzazepines.
• Authors of publication: Li, Cheng; Li, Xinyu; Hong, Ran
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4036 - 4039
• a: 7.6034 ± 0.0003 Å
• b: 12.7414 ± 0.0005 Å
• c: 13.9945 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1355.76 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No