Information card for entry 1566109

Structure parameters

• Formula: C26 H32 N4 O6
• Calculated formula: C26 H32 N4 O6
• Title of publication: Crystal structure and identification of a pyrimido[6,1-b][1,3]oxazin-6-one derivative from the reaction of acrolein with 5-(phenoxymethyl)-2-amino-2-oxazoline
• Authors of publication: Guillon, Jean; Rubio, Sandra; Savrimoutou, Solène; Hallé, François; Moreau, Stéphane; Sonnet, Pascal; Marchivie, Mathieu
• Journal of publication: Comptes Rendus Chimie
• Year of publication: 2018
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 987 - 992
• a: 21.3337 ± 0.001 Å
• b: 11.3712 ± 0.0007 Å
• c: 10.4936 ± 0.0007 Å
• α: 90°
• β: 103.041 ± 0.003°
• γ: 90°
• Cell volume: 2480 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No