Information card for entry 1504065

Structure parameters

• Formula: C16 H19 N O2
• Calculated formula: C16 H19 N O2
• SMILES: O1[C@]2([C@H](c3c(N4[C@H](C2)CCC4=O)cccc3)CC1)C.O1[C@@]2([C@@H](c3c(N4[C@@H](C2)CCC4=O)cccc3)CC1)C
• 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: 7.1402 ± 0.0002 Å
• b: 12.5429 ± 0.0003 Å
• c: 15.2299 ± 0.0003 Å
• α: 90°
• β: 101.104 ± 0.001°
• γ: 90°
• Cell volume: 1338.44 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No