Information card for entry 2210217

Structure parameters

• Chemical name: 2-[3-Acetyl-5-(3,6-dichloropyridin-2-yl)-2,3-dihydro-1,3,4-oxadiazol- 2-yl]phenyl acetate
• Formula: C17 H13 Cl2 N3 O4
• Calculated formula: C17 H13 Cl2 N3 O4
• SMILES: Clc1c(nc(Cl)cc1)C1=NN(C(O1)c1c(OC(=O)C)cccc1)C(=O)C
• Title of publication: 2-[3-Acetyl-5-(3,6-dichloropyridin-2-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate
• Authors of publication: Song, Qing-Bao; Zhang, Jie; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4115 - o4117
• a: 11.839 ± 0.004 Å
• b: 7.917 ± 0.003 Å
• c: 19.255 ± 0.007 Å
• α: 90°
• β: 105.658 ± 0.006°
• γ: 90°
• Cell volume: 1737.8 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes