Information card for entry 2209354

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-4,4-dimethyl-3-(4H-1,2,4-triazol-4-ylmethyl)pentan-3-ol monohydrate
• Formula: C16 H24 Cl N3 O2
• Calculated formula: C16 H24 Cl N3 O2
• SMILES: Clc1ccc(CCC(C(C)(C)C)(Cn2cnnc2)O)cc1.O
• Title of publication: 1-(4-Chlorophenyl)-4,4-dimethyl-3-(4<i>H</i>-1,2,4-triazol-4-ylmethyl)pentan-3-ol monohydrate
• Authors of publication: Ai-Xi Hu; Yu Wang; Gao Cao; Jian-Yu Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2129 - o2130
• a: 7.6326 ± 0.0005 Å
• b: 8.6811 ± 0.0006 Å
• c: 13.0126 ± 0.0009 Å
• α: 84.223 ± 0.001°
• β: 86.284 ± 0.001°
• γ: 80.483 ± 0.001°
• Cell volume: 845 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes