Information card for entry 2205836

Structure parameters

• Chemical name: 3-[3-(Methoxyl)phenyl]-5-chloromethyl-1,2,4-oxadiazole
• Formula: C10 H9 Cl N2 O2
• Calculated formula: C10 H9 Cl N2 O2
• SMILES: ClCc1onc(n1)c1cccc(OC)c1
• Title of publication: 5-Chloromethyl-3-(3-methoxyphenyl)-1,2,4-oxadiazole
• Authors of publication: Wang, Hai-Bo; Pu, Yue-Qing; Chen, Jia-Hui; Wang, Jin-Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1446 - o1447
• a: 7.235 ± 0.0014 Å
• b: 9.56 ± 0.0019 Å
• c: 15.454 ± 0.003 Å
• α: 90°
• β: 97.03 ± 0.03°
• γ: 90°
• Cell volume: 1060.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1908
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes