Information card for entry 1549675

Structure parameters

• Chemical name: 2-(5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-5-phenyl-1,3,4-oxadiazole
• Formula: C17 H13 N5 O
• Calculated formula: C17 H13 N5 O
• SMILES: c1(ccccc1)c1nnc(c2c(C)n(c3ccccc3)nn2)o1
• Title of publication: 2-(5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-5-phenyl-1,3,4-oxadiazole
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: x180966
• a: 23.5234 ± 0.001 Å
• b: 10.5928 ± 0.0004 Å
• c: 23.4895 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5853.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes