Information card for entry 7119109

Structure parameters

• Chemical name: 1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-chlorophenyl)urea
• Formula: C22 H27 Cl N4 O2 S
• Calculated formula: C22 H27 Cl N4 O2 S
• SMILES: Clc1ccc(NC(=O)Nc2n(nc(c2)C(C)(C)C)c2ccccc2)cc1.S(=O)(C)C
• 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: 10.217 ± 0.003 Å
• b: 15.177 ± 0.004 Å
• c: 16.06 ± 0.004 Å
• α: 72.646 ± 0.009°
• β: 85.659 ± 0.014°
• γ: 88.367 ± 0.01°
• Cell volume: 2370.1 ± 1.1 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.2539
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No