Information card for entry 4024462

Structure parameters

• Common name: Compound ec546
• Formula: C18 H26 N2 O6
• Calculated formula: C18 H26 N2 O6
• SMILES: C1(=CN(C(CN1C(=O)OC(C)(C)C)O)Cc1ccccc1)C(=O)OC.O
• 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: 14.2955 ± 0.0004 Å
• b: 8.3964 ± 0.0002 Å
• c: 16.824 ± 0.0005 Å
• α: 90°
• β: 105.47 ± 0.0012°
• γ: 90°
• Cell volume: 1946.24 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.11
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No