Information card for entry 2207206

Structure parameters

• Chemical name: 1-(4,5-Dihydro-3-p-tolyl-1H-pyrazol-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
• Formula: C14 H15 N5 O
• Calculated formula: C14 H15 N5 O
• SMILES: O=C(N1N=C(CC1)c1ccc(cc1)C)Cn1ncnc1
• Title of publication: 1-(4,5-Dihydro-3-<i>p</i>-tolyl-1<i>H</i>-pyrazol-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
• Authors of publication: Ling-Zhong Xu; Yong-Wei Huang; Ya-Xun Yang; Pu-Yong Zhang; Kai Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3587 - o3588
• a: 5.2398 ± 0.001 Å
• b: 17.978 ± 0.003 Å
• c: 14.476 ± 0.003 Å
• α: 90°
• β: 94.064 ± 0.003°
• γ: 90°
• Cell volume: 1360.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0921
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes