Information card for entry 1503971

Structure parameters

• Formula: C14 H15 N O3
• Calculated formula: C14 H15 N O3
• SMILES: N1(Cc2ccccc2)C(=O)C=C(OC1=O)C(C)C
• Title of publication: A novel synthesis of 1,3-oxazine-2,4-diones via a simple and efficient reaction of CO2 with 2,3-allenamides.
• Authors of publication: Chen, Guofei; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2900 - 2903
• a: 6.2715 ± 0.0002 Å
• b: 11.4983 ± 0.0004 Å
• c: 34.248 ± 0.0011 Å
• α: 90°
• β: 90.731 ± 0.001°
• γ: 90°
• Cell volume: 2469.48 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No