Information card for entry 2205522

Structure parameters

• Chemical name: 5-Chloromethyl-3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazole
• Formula: C10 H9 Cl N2 O3 S
• Calculated formula: C10 H9 Cl N2 O3 S
• SMILES: ClCc1onc(n1)c1ccc(S(=O)(=O)C)cc1
• Title of publication: 5-Chloromethyl-3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazole
• Authors of publication: Wang, Hai-Bo; Chen, Jia-Hui; Pu, Yue-Qing; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o953 - o954
• a: 5.617 ± 0.0011 Å
• b: 12.247 ± 0.002 Å
• c: 16.993 ± 0.003 Å
• α: 90°
• β: 93.06 ± 0.03°
• γ: 90°
• Cell volume: 1167.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes