Information card for entry 4030768

Structure parameters

• Formula: C13 H15 N O
• Calculated formula: C13 H15 N O
• SMILES: O=C1CC[C@H]2N([C@@H]12)[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: 8.1102 ± 0.0014 Å
• b: 5.2791 ± 0.0009 Å
• c: 13.309 ± 0.002 Å
• α: 90°
• β: 105.678 ± 0.003°
• γ: 90°
• Cell volume: 548.62 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No