Information card for entry 2228367

Structure parameters

• Chemical name: 1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1<i>H</i>- 1,2,4-triazol-1-yl)pent-1-en-3-ol
• Formula: C15 H17 Cl2 N3 O
• Calculated formula: C15 H17 Cl2 N3 O
• SMILES: Clc1ccc(c(Cl)c1)/C=C(\C(O)C(C)(C)C)n1ncnc1
• Title of publication: Diniconazole
• Authors of publication: Xiong, Zhi-Qiang; Chen, Jin-Zhu; Wen, Shi-He; Nie, Xu-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3278
• a: 7.2321 ± 0.0015 Å
• b: 20.248 ± 0.004 Å
• c: 22.449 ± 0.005 Å
• α: 90°
• β: 96.072 ± 0.002°
• γ: 90°
• Cell volume: 3268.9 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes