Information card for entry 4024461

Structure parameters

• Common name: Compound ec616
• Formula: C11 H15 N O5
• Calculated formula: C11 H15 N O5
• SMILES: O1C=C(N(C(=O)OC(C)(C)C)C=C1)C(=O)OC
• Title of publication: Nucleophilic Addition onto Methyl-4H-1,4-oxazine-3-carboxylate Moiety: Short Access to 1,4-Diazine Privileged Substructures
• Authors of publication: Elise Claveau; Isabelle Gillaizeau; Justyna Kalinowska-Tluscik; Pascal Bouyssou; Gérard Coudert
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2911 - 2914
• a: 6.2233 ± 0.0002 Å
• b: 7.3164 ± 0.0002 Å
• c: 13.5519 ± 0.0004 Å
• α: 77.0301 ± 0.0011°
• β: 76.9064 ± 0.001°
• γ: 81.554 ± 0.0013°
• Cell volume: 582.67 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0635
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No