Information card for entry 2203740

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-5-methyl-3H-1,3,4-oxadiazole-2-one
• Formula: C9 H7 Cl N2 O2
• Calculated formula: C9 H7 Cl N2 O2
• SMILES: Clc1ccc(n2nc(oc2=O)C)cc1
• Title of publication: 3-(4-Chlorophenyl)-5-methyl-3<i>H</i>-1,3,4-oxadiazol-2-one
• Authors of publication: Thamotharan, S.; Parthasarathi, V.; Kalaivani, P.; Mallur, Shanta G.; Badami, Bharati; Schenk, Kurt J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: o964 - o965
• a: 6.8548 ± 0.0014 Å
• b: 12.042 ± 0.002 Å
• c: 22.762 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1878.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P n a a
• Hall space group symbol: -P 2ac 2bc
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes