Information card for entry 7061950

Structure parameters

• Chemical name: ethyl 2-(5-phenyl-1,3,4-oxadiazol-2-yl)acetate
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• SMILES: o1c(nnc1CC(=O)OCC)c1ccccc1
• Title of publication: Formal [4+1] cyclization of (thio/imido)hydrazides and ethyl 3,3,3-trifluoropropanoate: unified synthesis of 1,3,4-oxadiazoles, 1,3,4-thiadiazoles and 1,2,4-triazoles
• Authors of publication: Zhao, Lan; Xu, Jun; Ma, Jun; Yin, Guangwei; Li, Fangyi; Suo, Tongchuan; Wang, Chunhua
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 43
• Pages of publication: 20755 - 20759
• a: 5.632 ± 0.0005 Å
• b: 8.3085 ± 0.0007 Å
• c: 12.2276 ± 0.0016 Å
• α: 85.953 ± 0.009°
• β: 80.093 ± 0.009°
• γ: 75.863 ± 0.007°
• Cell volume: 546.33 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0735
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No