Information card for entry 4036310

Structure parameters

• Chemical name: (4,5-Dimethyl-3,6-dihydro-2H-1,2-oxazin-2-yl)(pyridin-2-yl)methanone
• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: O1N(CC(=C(C1)C)C)C(=O)c1ncccc1
• Title of publication: An Experimental and Computational Approach to Understanding the Reactions of Acyl Nitroso Compounds in [4 + 2] Cycloadditions.
• Authors of publication: Chaiyaveij, Duangduan; Batsanov, Andrei S.; Fox, Mark A.; Marder, Todd B.; Whiting, Andrew
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9518 - 9534
• a: 7.7458 ± 0.0006 Å
• b: 8.3388 ± 0.0006 Å
• c: 9.2703 ± 0.0007 Å
• α: 77.293 ± 0.003°
• β: 68.194 ± 0.003°
• γ: 84.734 ± 0.003°
• Cell volume: 542.28 ± 0.07 ų
• Cell temperature: 156 K
• Ambient diffraction temperature: 156 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: 0.0607
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No