Information card for entry 2023470

Structure parameters

• Chemical name: 5-[(4-Chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
• Formula: C17 H22 Cl N3 O
• Calculated formula: C17 H22 Cl N3 O
• Title of publication: Crystal structure and Hirshfeld surface analysis of the fungicide metconazole.
• Authors of publication: Mohan Kumar, Thaluru M.; Sowbhagya, Chaluvarangaiah; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 5
• Pages of publication: 385 - 388
• a: 21.1989 ± 0.0006 Å
• b: 9.5096 ± 0.0003 Å
• c: 17.633 ± 0.0005 Å
• α: 90°
• β: 110.483 ± 0.001°
• γ: 90°
• Cell volume: 3329.95 ± 0.17 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.045
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No