Information card for entry 7119113

Structure parameters

• 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 ų
• 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