Information card for entry 2202720

Structure parameters

• Chemical name: 5-(2-Acetyloxyphenyl)-3-phenyl-1,2,4-oxadiazole
• Formula: C16 H12 N2 O3
• Calculated formula: C16 H12 N2 O3
• SMILES: o1nc(nc1c1c(OC(=O)C)cccc1)c1ccccc1
• Title of publication: Centrosymmetric π-stacked dimers in 5-(2-acetyloxyphenyl)-3-phenyl-1,2,4-oxadiazole
• Authors of publication: Wardell, Solange M. S. V.; Carvalho, Carlos E. M.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1729 - o1730
• a: 14.5489 ± 0.0008 Å
• b: 5.4293 ± 0.0003 Å
• c: 17.2806 ± 0.0013 Å
• α: 90°
• β: 105.955 ± 0.002°
• γ: 90°
• Cell volume: 1312.42 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes