Information card for entry 2226793

Structure parameters

• Chemical name: 4-(4-Methoxyphenethyl)-3-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Formula: C12 H15 N3 O2
• Calculated formula: C12 H15 N3 O2
• SMILES: O=C1N(C(C)=NN1)CCc1ccc(OC)cc1
• Title of publication: 4-(4-Methoxyphenethyl)-3-methyl-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Köysal, Yavuz; Tanak, Hasan; Ünlüer, Dilek; Işık, Şamil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2158
• a: 14.7736 ± 0.0009 Å
• b: 5.6986 ± 0.0002 Å
• c: 15.2478 ± 0.0009 Å
• α: 90°
• β: 110.726 ± 0.005°
• γ: 90°
• Cell volume: 1200.62 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes