Information card for entry 7213070

Structure parameters

• Formula: C17 H25 N O3
• Calculated formula: C17 H25 N O3
• SMILES: C1C[C@H](C)N([C@H](Cc2ccccc2)O1)C(=O)OC(C)(C)C
• Title of publication: Preparation and structure of homochiral tetrahydro-2H-1,3-oxazines
• Authors of publication: Rae, Alastair; Aliev, Abil E.; Anderson, J. Edgar; Castro, José L.; Ker, James; Parsons, Simon; Stchedroff, Marc; Thomas, Steven; Tabor, Alethea B.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 14
• Pages of publication: 1933
• a: 6.0668 ± 0.001 Å
• b: 11.952 ± 0.003 Å
• c: 23.096 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1674.7 ± 0.8 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.2362
• Residual factor for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections: 0.2847
• Weighted residual factors for significantly intense reflections: 0.2053
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.335
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No