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Information card for entry 2241545
Preview
| Coordinates | 2241545.cif |
|---|---|
| Structure factors | 2241545.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[Chloro(4-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-5,5-dimethylcyclohexane-1,3-dione |
|---|---|
| Formula | C23 H25 Cl O4 |
| Calculated formula | C23 H25 Cl O4 |
| SMILES | ClC(C1(C(=O)CC(CC1=O)(C)C)c1ccc(OC)cc1)c1ccc(OC)cc1 |
| Title of publication | Crystal structure of 2-[chloro(4-methoxyphenyl)methyl]-2-(4-methoxyphenyl)-5,5-dimethylcyclohexane-1,3-dione |
| Authors of publication | Chelli, Saloua; Troshin, Konstantin; Lakhdar, Sami; Mayr, Herbert; Mayer, Peter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 3 |
| Pages of publication | 300 - 303 |
| a | 10.0235 ± 0.0005 Å |
| b | 11.1997 ± 0.0006 Å |
| c | 19.0655 ± 0.0012 Å |
| α | 90° |
| β | 100.429 ± 0.006° |
| γ | 90° |
| Cell volume | 2104.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241545.cif 2241545.hkl |
| 181916 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15. |
2241545.cif 2241545.hkl |
| 176359 | 2016-02-11 | cif/ hkl/ Adding structures of 2241545 via cif-deposit CGI script. |
2241545.cif 2241545.hkl |
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Users of the data should acknowledge the original authors of the
structural data.