Information card for entry 1507356

Structure parameters

• Formula: C15 H21 N O2
• Calculated formula: C15 H21 N O2
• SMILES: O[C@@H]([C@@H]1[C@@H](NC(=O)c2ccccc2)CCCC1)C.O[C@H]([C@H]1[C@H](NC(=O)c2ccccc2)CCCC1)C
• Title of publication: Studies of intramolecular cyclizations of N-acyliminium ions derived from acyclic ketones: unanticipated stereochemical and structural results.
• Authors of publication: Chao, Wenchun; Waldman, Jacob H.; Weinreb, Steven M.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2915 - 2918
• a: 9.3985 ± 0.0008 Å
• b: 10.7275 ± 0.0009 Å
• c: 13.83 ± 0.0012 Å
• α: 90°
• β: 100.354 ± 0.001°
• γ: 90°
• Cell volume: 1371.7 ± 0.2 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No