Information card for entry 2204773

Structure parameters

• Chemical name: 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
• Formula: C14 H17 Cl2 N3 O
• Calculated formula: C14 H17 Cl2 N3 O
• SMILES: Clc1cc(Cl)ccc1C(O)(Cn1ncnc1)CCCC
• Title of publication: 2-(2,4-Dichlorophenyl)-1-(1<i>H</i>-1,2,4-triazol-1-yl)hexan-2-ol (hexaconazole)
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Rao, K. S.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2410 - o2412
• a: 10.895 ± 0.006 Å
• b: 11.006 ± 0.006 Å
• c: 13.595 ± 0.008 Å
• α: 90°
• β: 106.526 ± 0.009°
• γ: 90°
• Cell volume: 1562.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0431
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes