Information card for entry 2311240

Structure parameters

• Chemical name: Ethyl 5-oxo-4-phenyl-5,6-dihydro-4<i>H</i>-1,3,4-oxadiazine- 2-carboxylate
• Formula: C12 H12 N2 O4
• Calculated formula: C12 H12 N2 O4
• SMILES: O1C(=NN(C(=O)C1)c1ccccc1)C(=O)OCC
• Title of publication: Ethyl 5-oxo-4-phenyl-5,6-di-hydro-4H-1,3,4-oxadiazine-2-carboxyl-ate.
• Authors of publication: Shubakara, K.; Chandra, ?; Srikantamurthy, N.; Mahendra, M.; Umesha, K. B.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2014
• Journal volume: 70
• Journal issue: Pt 6
• Pages of publication: o661
• a: 9.3499 ± 0.0007 Å
• b: 9.3601 ± 0.0008 Å
• c: 15.2707 ± 0.0015 Å
• α: 104.007 ± 0.008°
• β: 99.366 ± 0.007°
• γ: 107.862 ± 0.007°
• Cell volume: 1192.9 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1011
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No