Information card for entry 8106883

Structure parameters

• Formula: C18 H19 N O3
• Calculated formula: C18 H19 N O3
• SMILES: c12ccccc1N([C@H]([C@@H](C)O2)C)C(=O)COc1ccccc1.c12ccccc1N([C@@H]([C@H](C)O2)C)C(=O)COc1ccccc1
• Title of publication: Crystal structure of 1-((2R,3S)-2,3-dimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)-2-phenoxyethan-1-one, C18H19NO3
• Authors of publication: Fu, Ying; Wang, Yun-Kai; Yang, Fei; Ye, Fei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 389 - 391
• a: 7.9928 ± 0.0016 Å
• b: 8.7582 ± 0.0018 Å
• c: 11.692 ± 0.002 Å
• α: 97 ± 0.03°
• β: 105.63 ± 0.03°
• γ: 99.16 ± 0.03°
• Cell volume: 766.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1313
• 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