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Information card for entry 7119111
Preview
| Coordinates | 7119111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea |
|---|---|
| Formula | C23 H31 Cl N4 O3 |
| Calculated formula | C23 H31 Cl N4 O3 |
| SMILES | Clc1ccc(NC(=O)Nc2cc(nn2c2ccccc2C)C(C)(C)C)cc1.OC.OC |
| Title of publication | Biophysical investigation and conformational analysis of p38α kinase inhibitor doramapimod and its analogues |
| Authors of publication | Nasiri, Amir H.; Saxena, Krishna; Bats, Jan W.; Nasiri, Hamid R.; Schwalbe, Harald |
| Journal of publication | Med. Chem. Commun. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 7 |
| Pages of publication | 1421 |
| a | 10.2698 ± 0.0016 Å |
| b | 14.906 ± 0.002 Å |
| c | 16.249 ± 0.002 Å |
| α | 90° |
| β | 96.954 ± 0.009° |
| γ | 90° |
| Cell volume | 2469.1 ± 0.6 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1138 |
| Weighted residual factors for all reflections included in the refinement | 0.1308 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7119111.cif |
| 185074 | 2016-08-06 | cif/ Adding structures of 7119107, 7119108, 7119109, 7119110, 7119111, 7119112, 7119113 via cif-deposit CGI script. |
7119111.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.