Information card for entry 2216593

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(OC)cc1)CCn1ncnc1
• Title of publication: 1-(4-Methoxyphenyl)-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one
• Authors of publication: Wei Wang; Hao Luo; Fang Li; Sai Bi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4639 - o4639
• a: 12.382 ± 0.003 Å
• b: 9.852 ± 0.003 Å
• c: 9.481 ± 0.002 Å
• α: 90°
• β: 92.542 ± 0.004°
• γ: 90°
• Cell volume: 1155.4 ± 0.5 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: 0.0669
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes