Information card for entry 2219987

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one
• Formula: C10 H11 N3 O2
• Calculated formula: C10 H11 N3 O2
• SMILES: O=c1[nH]c(nn1c1ccc(OC)cc1)C
• Title of publication: 1-(4-Methoxyphenyl)-3-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Liu, Bing; Xu, Weiren; Zhao, Guilong; Wang, Runling; Tang, Lida
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2099
• a: 13.244 ± 0.003 Å
• b: 8.4865 ± 0.0017 Å
• c: 17.518 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1968.9 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes