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Information card for entry 1548159
Preview
| Coordinates | 1548159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Dalcetrapib |
|---|---|
| Chemical name | S-[2-({[1-(2-ethylbutyl)cyclohexyl]carbonyl}amino)phenyl] 2-methylpropanethioate |
| Formula | C23 H35 N O2 S |
| Calculated formula | C23 H35 N O2 S |
| SMILES | S(C(=O)C(C)C)c1ccccc1NC(=O)C1(CCCCC1)CC(CC)CC |
| Title of publication | Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening |
| Authors of publication | M. A. Neumann; J. van de Streek; F. P. A. Fabbiani; P. Hidber; O. Grassmann |
| Journal of publication | Nature Communications |
| Year of publication | 2015 |
| Journal volume | 6 |
| Pages of publication | 7793 |
| a | 11.2235 ± 0.0003 Å |
| b | 9.8526 ± 0.0002 Å |
| c | 20.7922 ± 0.0005 Å |
| α | 90° |
| β | 88.74 ± 0.001° |
| γ | 90° |
| Cell volume | 2298.66 ± 0.09 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.1564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
1548159.cif |
| 203477 | 2017-11-23 | cif/ Adding structures of 1548159 via cif-deposit CGI script. |
1548159.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.