Information card for entry 2206394

Structure parameters

• Chemical name: 1-(4-Methylphenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• Formula: C12 H13 N3 O
• Calculated formula: C12 H13 N3 O
• SMILES: O=C(c1ccc(C)cc1)CCn1ncnc1
• Title of publication: 1-(4-Methylphenyl)-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; Shi-Ying Wang; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2391 - o2392
• a: 10.943 ± 0.004 Å
• b: 13.777 ± 0.005 Å
• c: 7.514 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1132.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes