Information card for entry 4036309

Structure parameters

• Chemical name: 4,5-Dimethyl-N-phenyl-3,6-dihydro-2H-1,2-oxazine-2-carbox-amide
• Formula: C13 H16 N2 O2
• Calculated formula: C13 H16 N2 O2
• 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: 13.5078 ± 0.0008 Å
• b: 9.166 ± 0.0005 Å
• c: 19.8312 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2455.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• 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: Yes
• Has Fobs: No