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Information card for entry 2023470
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Coordinates | 2023470.cif |
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Original IUCr paper | HTML |
Chemical name | 5-[(4-Chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
299942 (current) | 2025-06-03 | cif/ Updating files of 2023470 Original log message: Adding full bibliography for 2023470.cif. |
2023470.cif |
299237 | 2025-04-09 | cif/ Adding structures of 2023470 via cif-deposit CGI script. |
2023470.cif |
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