Information card for entry 7119111

Structure parameters

• 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 ų
• 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