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Information card for entry 7119113
Preview
| Coordinates | 7119113.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 | C21 H26 Cl2 N4 O2 |
| Calculated formula | C21 H26 Cl2 N4 O2 |
| SMILES | Clc1ccc(NC(=O)Nc2n([nH+]c(C(C)(C)C)c2)c2cccc(c2)C)cc1.[Cl-].O |
| 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 | 5.4909 ± 0.0003 Å |
| b | 15.4713 ± 0.0009 Å |
| c | 26.0024 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2208.9 ± 0.2 Å3 |
| Cell temperature | 176 ± 2 K |
| Ambient diffraction temperature | 176 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0612 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
7119113.cif |
| 185074 | 2016-08-06 | cif/ Adding structures of 7119107, 7119108, 7119109, 7119110, 7119111, 7119112, 7119113 via cif-deposit CGI script. |
7119113.cif |
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Users of the data should acknowledge the original authors of the
structural data.