Information card for entry 1548799

Structure parameters

• Chemical name: 1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethanone
• Formula: C12 H13 N3 O
• Calculated formula: C12 H13 N3 O
• SMILES: Cc1ccc(cc1)n1c(C)c(C(=O)C)nn1
• Title of publication: 1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]ethanone
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: x171782
• a: 5.7747 ± 0.0004 Å
• b: 6.5171 ± 0.0005 Å
• c: 30.234 ± 0.002 Å
• α: 90°
• β: 95.342 ± 0.007°
• γ: 90°
• Cell volume: 1132.89 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes