Information card for entry 4022060

Structure parameters

• Formula: C29 H27 Cl2 F2 N3 O
• Calculated formula: C29 H27 Cl2 F2 N3 O
• SMILES: c1(=O)ccc2c(c3c(cc(cc3)F)F)nc(cc2n1c1c(cccc1Cl)Cl)C1CCN(CC1)C(C)(C)C
• Title of publication: Synthesis of a Naphthyridone p38 MAP Kinase Inhibitor
• Authors of publication: John Y. L. Chung; Raymond J. Cvetovich; Mark McLaughlin; Joseph Amato; Fuh-Rong Tsay; Mark Jensen; Steve Weissman; Daniel Zewge
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8602 - 8609
• a: 19.223 ± 0.002 Å
• b: 12.311 ± 0.0015 Å
• c: 22.588 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5345.6 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No