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Information card for entry 7119110
Preview
| Coordinates | 7119110.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 H29 Cl N4 O2 S |
| Calculated formula | C23 H29 Cl N4 O2 S |
| SMILES | S(=O)(C)C.Clc1ccc(NC(=O)Nc2n(nc(c2)C(C)(C)C)c2ccc(cc2)C)cc1 |
| 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 | 9.5365 ± 0.0019 Å |
| b | 10.4435 ± 0.0013 Å |
| c | 13.1768 ± 0.0016 Å |
| α | 85.347 ± 0.009° |
| β | 84.622 ± 0.01° |
| γ | 68.226 ± 0.017° |
| Cell volume | 1211.8 ± 0.4 Å3 |
| Cell temperature | 164 ± 2 K |
| Ambient diffraction temperature | 164 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
7119110.cif |
| 185074 | 2016-08-06 | cif/ Adding structures of 7119107, 7119108, 7119109, 7119110, 7119111, 7119112, 7119113 via cif-deposit CGI script. |
7119110.cif |
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Users of the data should acknowledge the original authors of the
structural data.