Information card for entry 2216012

Structure parameters

• Chemical name: 5-Chloromethyl-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazole
• Formula: C11 H11 Cl N2 O3
• Calculated formula: C11 H11 Cl N2 O3
• SMILES: ClCc1onc(n1)c1cc(OC)cc(OC)c1
• Title of publication: 5-Chloromethyl-3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazole
• Authors of publication: Wang, Pin-liang; Zeng, Hai-su; Wang, Hai-bo; Wu, Wen-yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4234 - o4234
• a: 7.861 ± 0.002 Å
• b: 8.502 ± 0.002 Å
• c: 9.537 ± 0.002 Å
• α: 80.72 ± 0.03°
• β: 73.9 ± 0.03°
• γ: 70.09 ± 0.03°
• Cell volume: 574.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes