Information card for entry 2226863

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
• Formula: C11 H11 N3 O2
• Calculated formula: C11 H11 N3 O2
• SMILES: O=C(Cn1ncnc1)c1ccc(cc1)OC
• Title of publication: 1-(4-Methoxyphenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
• Authors of publication: Kesternich, Victor; Brito, Iván; Bolte, Michael; Pérez-Fermann, Marcia; Nelson, Ronald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1978
• a: 23.409 ± 0.003 Å
• b: 4.8347 ± 0.0007 Å
• c: 20.607 ± 0.002 Å
• α: 90°
• β: 116.275 ± 0.008°
• γ: 90°
• Cell volume: 2091.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes