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Information card for entry 1546658
Preview
| Coordinates | 1546658.cif |
|---|---|
| Structure factors | 1546658.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2,4-Dichlorophenyl)(3-hydroxypiperidin-1-yl)methanone |
|---|---|
| Formula | C12 H13 Cl2 N O2 |
| Calculated formula | C12 H13 Cl2 N O2 |
| SMILES | Clc1ccc(C(=O)N2CCCC(O)C2)c(Cl)c1 |
| Title of publication | (2,4-Dichlorophenyl)(3-hydroxypiperidin-1-yl)methanone: crystal structure and Hirshfeld analysis |
| Authors of publication | Mohamooda Sumaya, U.; Reuben Jonathan, D.; Era, Dravida Thendral; Gomathi, S.; Usha, G. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170813 |
| a | 13.9866 ± 0.0006 Å |
| b | 7.9972 ± 0.0004 Å |
| c | 23.122 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2586.3 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0979 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546658.cif 1546658.hkl |
| 199252 | 2017-07-25 | cif/ hkl/ Adding structures of 1546658 via cif-deposit CGI script. |
1546658.cif 1546658.hkl |
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Users of the data should acknowledge the original authors of the
structural data.