Information card for entry 2210504

Structure parameters

• Chemical name: 1-[5-(3,6-Dichloropyridin-2-yl)-2,2-dimethyl-1,3,4-oxadiazol-3-yl]ethanone
• Formula: C11 H11 Cl2 N3 O2
• Calculated formula: C11 H11 Cl2 N3 O2
• SMILES: Clc1nc(C2=NN(C(O2)(C)C)C(=O)C)c(Cl)cc1
• Title of publication: 1-[5-(3,6-Dichloropyridin-2-yl)-2,2-dimethyl-1,3,4-oxadiazol-3-yl]ethanone
• Authors of publication: Song, Qing-Bao; Zhang, Jie; Yu Dong; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4388 - o4390
• a: 11.1149 ± 0.0019 Å
• b: 8.1943 ± 0.0013 Å
• c: 14.122 ± 0.002 Å
• α: 90°
• β: 93.554 ± 0.003°
• γ: 90°
• Cell volume: 1283.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.042
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes