Information card for entry 1550833

Structure parameters

• Chemical name: 3-Ethoxy-5-phenyl-1<i>H</i>-1,2,4-triazole
• Formula: C10 H11 N3 O
• Calculated formula: C10 H11 N3 O
• SMILES: [nH]1nc(nc1c1ccccc1)OCC
• Title of publication: 3-Ethoxy-5-phenyl-1<i>H</i>-1,2,4-triazole
• Authors of publication: Hebishy, Ali M.; Elgemeie, Galal H.; Salama, Hagar T.; Jones, Peter G.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: x190378
• a: 8.0664 ± 0.0004 Å
• b: 10.0476 ± 0.0005 Å
• c: 12.5229 ± 0.0005 Å
• α: 79.554 ± 0.004°
• β: 81.137 ± 0.004°
• γ: 70.517 ± 0.005°
• Cell volume: 936.17 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes