Information card for entry 7110089

Structure parameters

• Formula: C9 H13 N O3
• Calculated formula: C9 H13 N O3
• SMILES: O1C=CN(C=C1)C(=O)OC(C)(C)C
• Title of publication: 1,4-Oxazine
• Authors of publication: R. Alan Aitken; Kati M. Aitken; Philip G. Carruthers; Marc-Alexandre Jean; Alexandra M. Z. Slawin
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11367
• a: 10.28 ± 0.004 Å
• b: 7.879 ± 0.003 Å
• c: 11.691 ± 0.005 Å
• α: 90°
• β: 96.844 ± 0.01°
• γ: 90°
• Cell volume: 940.2 ± 0.7 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No