Information card for entry 2017920

Structure parameters

• Chemical name: 4-(4-{3-[4-chloro-3-(trifluoromethyl)phenyl]ureido}phenoxy)- <i>N</i>-methylpyridine-2-carboxamide
• Formula: C21 H16 Cl F3 N4 O3
• Calculated formula: C21 H16 Cl F3 N4 O3
• SMILES: c1(c(cc(cc1)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC)C(F)(F)F)Cl
• Title of publication: Sorafenib and its tosylate salt: a multikinase inhibitor for treating cancer
• Authors of publication: Ravikumar, K.; Sridhar, B.; Bhujanga Rao, A. K. S.; Pulla Reddy, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o29 - o32
• a: 8.1587 ± 0.0016 Å
• b: 9.8055 ± 0.0019 Å
• c: 27.758 ± 0.005 Å
• α: 90°
• β: 94.358 ± 0.003°
• γ: 90°
• Cell volume: 2214.2 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No