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Information card for entry 2241369
Preview
| Coordinates | 2241369.cif |
|---|---|
| Structure factors | 2241369.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181914 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241369.cif 2241369.hkl |
| 170603 | 2015-11-29 | cif/ hkl/ Adding structures of 2241369 via cif-deposit CGI script. |
2241369.cif 2241369.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.