Information card for entry 4030767

Structure parameters

• Formula: C14 H17 N O
• Calculated formula: C14 H17 N O
• SMILES: O=C1[C@@H]2N([C@@H]2CCC1)[C@@H](c1ccccc1)C
• Title of publication: The aza-wharton reaction: syntheses of cyclic allylic amines and vicinal hydroxyamines from the respective acylaziridines.
• Authors of publication: Silva, Saúl; Rodrigues, Paula; Bento, Isabel; Maycock, Christopher D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 3067 - 3074
• a: 7.6917 ± 0.0009 Å
• b: 11.1008 ± 0.0016 Å
• c: 14.3086 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1221.7 ± 0.3 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: 0.0581
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No