Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548158
Preview
| Coordinates | 1548158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 | 21.7729 ± 0.0008 Å |
| b | 10.4524 ± 0.0009 Å |
| c | 9.7642 ± 0.0003 Å |
| α | 90° |
| β | 88.212 ± 0.003° |
| γ | 90° |
| Cell volume | 2221 ± 0.2 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 | 0.0721 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203476 (current) | 2017-11-23 | cif/ Adding structures of 1548158 via cif-deposit CGI script. |
1548158.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.