Information card for entry 7119110

Structure parameters

• 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 ų
• 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