Information card for entry 2215432

Structure parameters

• Chemical name: 1-[5-(2-Chloropyridin-3-yl)-2-methyl-2-phenyl-1,3,4-oxadiazol-3(2H)-yl]ethanone
• Formula: C16 H14 Cl N3 O2
• Calculated formula: C16 H14 Cl N3 O2
• SMILES: c1(c(cccn1)C1=NN(C(C)(c2ccccc2)O1)C(=O)C)Cl
• Title of publication: 1-[5-(2-Chloropyridin-3-yl)-2-methyl-2-phenyl-1,3,4-oxadiazol-3(2<i>H</i>)-yl]ethanone
• Authors of publication: Li-Fang Pan; Yue-Qing Lu; Quan Qin; Chen-Ze Qi; Qing-Bao Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3988 - o3988
• a: 7.7788 ± 0.0007 Å
• b: 24.625 ± 0.002 Å
• c: 7.9948 ± 0.0008 Å
• α: 90°
• β: 93.03 ± 0.001°
• γ: 90°
• Cell volume: 1529.3 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes