Information card for entry 2014546

Structure parameters

• Chemical name: 3-Phenyl-4H,6H-1,2,4-oxadiazolin-5-one
• Formula: C9 H8 N2 O2
• Calculated formula: C9 H8 N2 O2
• SMILES: O1N=C(NC(=O)C1)c1ccccc1
• Title of publication: 3-Phenyl-4<i>H</i>,6<i>H</i>-1,2,4-oxadiazol-5-one
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o818 - o820
• a: 18.91 ± 0.001 Å
• b: 5.1093 ± 0.0002 Å
• c: 17.0632 ± 0.0009 Å
• α: 90°
• β: 90.885 ± 0.003°
• γ: 90°
• Cell volume: 1648.4 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes