Information card for entry 7155345

Structure parameters

• Chemical name: 2,5-diphenyl-1,3,4-oxadiazole
• Formula: C14 H10 N2 O
• Calculated formula: C14 H10 N2 O
• SMILES: o1c(nnc1c1ccccc1)c1ccccc1
• Title of publication: Phenyliodonium diacetate mediated carbotrifluoromethylation of N-acylhydrazones.
• Authors of publication: Zhang, Weigang; Su, Yingpeng; Chong, Siying; Wu, Lili; Cao, Guiyan; Huang, Danfeng; Wang, Ke-Hu; Hu, Yulai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 11162 - 11175
• a: 5.1901 ± 0.0006 Å
• b: 18.063 ± 0.003 Å
• c: 12.141 ± 0.0013 Å
• α: 90°
• β: 93.142 ± 0.011°
• γ: 90°
• Cell volume: 1136.5 ± 0.3 ų
• Cell temperature: 293.18 ± 0.1 K
• Ambient diffraction temperature: 293 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: 0.2476
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.2374
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No