Information card for entry 4022770

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: O[C@H]([C@@H]1N[C@H]1c1ccccc1)c1cccc(OC)c1.O[C@@H]([C@H]1N[C@@H]1c1ccccc1)c1cccc(OC)c1
• Title of publication: Preparation and Reactivity of Versatile α-Amino Ketones
• Authors of publication: Lily Yu; Akos Kokai; Andrei K. Yudin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1737 - 1741
• a: 11.9823 ± 0.0006 Å
• b: 10.0231 ± 0.0004 Å
• c: 11.6468 ± 0.0006 Å
• α: 90°
• β: 93.332 ± 0.002°
• γ: 90°
• Cell volume: 1396.41 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No