Information card for entry 2219090

Structure parameters

• Chemical name: 5-(1<i>H</i>-1,2,3-Benzotriazol-1-ylmethyl)-3-phenyl-1,2,4-oxadiazole
• Formula: C15 H11 N5 O
• Calculated formula: C15 H11 N5 O
• SMILES: o1nc(nc1Cn1nnc2c1cccc2)c1ccccc1
• Title of publication: 5-(1<i>H</i>-1,2,3-Benzotriazol-1-ylmethyl)-3-phenyl-1,2,4-oxadiazole
• Authors of publication: Xu, Shu-Qing; Li, Jia-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1403
• a: 4.7009 ± 0.0013 Å
• b: 11.1 ± 0.003 Å
• c: 25.265 ± 0.007 Å
• α: 90°
• β: 95.234 ± 0.006°
• γ: 90°
• Cell volume: 1312.8 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1061
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes