Information card for entry 8102350

Structure parameters

• Formula: C19 H17 N5 O2
• Calculated formula: C19 H17 N5 O2
• SMILES: O1C(=NN(C1(c1ccccc1)Cn1ncnc1)C(=O)C)c1ccccc1
• Title of publication: Crystal structure of 1-(2-((1H-1,2,4-triazol-1-yl)methyl)-2,5-diphenyl-1,3,4-oxadiazol-3(2H)-yl)ethanone, C19H17N5O2
• Authors of publication: De-Bao Yang; Fang-Ming Liu; Song-Wei Shen; Ying-Lei Zhou; Jia-Wei Ye
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 503
• a: 7.3993 ± 0.0004 Å
• b: 10.8751 ± 0.0007 Å
• c: 21.356 ± 0.0014 Å
• α: 90°
• β: 98.503 ± 0.002°
• γ: 90°
• Cell volume: 1699.59 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No