Information card for entry 2241369

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-3-cyclopropyl-1-(1<i>H</i>-1,2,4-triazol-1-yl)butan-2-ol
• Formula: C15 H18 Cl N3 O
• Calculated formula: C15 H18 Cl N3 O
• SMILES: Clc1ccc(cc1)C(O)(C(C)C1CC1)Cn1ncnc1
• Title of publication: Crystal structure of cyproconazole
• Authors of publication: Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1007
• a: 9.7783 ± 0.0011 Å
• b: 12.215 ± 0.0013 Å
• c: 14.5861 ± 0.0015 Å
• α: 107.965 ± 0.006°
• β: 108.254 ± 0.005°
• γ: 99.533 ± 0.005°
• Cell volume: 1506.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes