Information card for entry 2213804

Structure parameters

• Chemical name: 2-(1-benzyl-5-methyl-1H-imidazol-4-yl)-1,3,4-oxadiazole
• Formula: C13 H12 N4 O
• Calculated formula: C13 H12 N4 O
• SMILES: c1ccccc1Cn1cnc(c1C)c1ocnn1
• Title of publication: 2-(1-Benzyl-5-methyl-1<i>H</i>-imidazol-4-yl)-1,3,4-oxadiazole
• Authors of publication: Jing Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2976 - o2976
• a: 4.588 ± 0.0001 Å
• b: 8.1255 ± 0.0002 Å
• c: 16.124 ± 0.0008 Å
• α: 90°
• β: 93.074 ± 0.001°
• γ: 90°
• Cell volume: 600.23 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes