Information card for entry 2225436

Structure parameters

• Chemical name: 3-(2,4-Dichlorophenyl)-5-methyl-1,2,4-oxadiazole
• Formula: C9 H6 Cl2 N2 O
• Calculated formula: C9 H6 Cl2 N2 O
• SMILES: Clc1c(c2nc(on2)C)ccc(Cl)c1
• Title of publication: 3-(2,4-Dichlorophenyl)-5-methyl-1,2,4-oxadiazole
• Authors of publication: Fun, Hoong-Kun; Rosli, Mohd Mustaqim; Rai, Sankappa; Isloor, Arun M; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o772
• a: 3.8252 ± 0.0007 Å
• b: 21.678 ± 0.004 Å
• c: 11.0833 ± 0.0019 Å
• α: 90°
• β: 92.421 ± 0.004°
• γ: 90°
• Cell volume: 918.2 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0682
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes