Information card for entry 2230689

Structure parameters

• Chemical name: (5<i>R</i>)-3-(2-Chloroacetyl)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one
• Formula: C12 H13 Cl N2 O3
• Calculated formula: C12 H13 Cl N2 O3
• SMILES: ClCC(=O)N1N([C@@H](COC1=O)c1ccccc1)C
• Title of publication: (5<i>R</i>)-3-(2-Chloroacetyl)-4-methyl-5-phenyl-1,3,4-oxadiazinan-2-one
• Authors of publication: Caracelli, Ignez; Coelho, Daniel C. S.; Olivato, Paulo R.; Rodrigues, Alessandro; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1571 - o1572
• a: 9.4862 ± 0.0002 Å
• b: 9.6237 ± 0.0002 Å
• c: 13.2433 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1209.01 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0208
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes