Information card for entry 2205029

Structure parameters

• Chemical name: 1-(4-Methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• Formula: C12 H13 N3 O2
• Calculated formula: C12 H13 N3 O2
• SMILES: O(C)c1ccc(cc1)C(=O)CCn1ncnc1
• Title of publication: 1-(4-Methoxyphenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Authors of publication: Jun Wan; Chun-Li Li; Xue-Mei Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o307 - o308
• a: 8.2642 ± 0.0013 Å
• b: 11.4273 ± 0.0018 Å
• c: 12.099 ± 0.0019 Å
• α: 90°
• β: 94.709 ± 0.002°
• γ: 90°
• Cell volume: 1138.7 ± 0.3 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: 0.044
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes