Information card for entry 2213807

Structure parameters

• Chemical name: 2-(1-Benzyl-4-methyl-1H-imidazol-5-yl)-1,3,4-oxadiazole
• Formula: C13 H12 N4 O
• Calculated formula: C13 H12 N4 O
• SMILES: c1ccccc1Cn1cnc(c1c1nnco1)C
• Title of publication: 2-(1-Benzyl-4-methyl-1<i>H</i>-imidazol-5-yl)-1,3,4-oxadiazole
• Authors of publication: Jing Li; Hong-Bin Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2977 - o2977
• a: 10.9098 ± 0.0012 Å
• b: 8.7854 ± 0.001 Å
• c: 13.0367 ± 0.0014 Å
• α: 90°
• β: 111.031 ± 0.002°
• γ: 90°
• Cell volume: 1166.3 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes