Information card for entry 2020431

Structure parameters

• Common name: Regorafenib monohydrate
• Chemical name: 4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide monohydrate
• Formula: C21 H17 Cl F4 N4 O4
• Calculated formula: C21 H17 Cl F4 N4 O4
• SMILES: c1(cc(c(cc1)Cl)C(F)(F)F)NC(=O)Nc1c(cc(cc1)Oc1ccnc(c1)C(=O)NC)F.O
• Title of publication: Comparison of the crystal structures of the potent anticancer and anti-angiogenic agent regorafenib and its monohydrate
• Authors of publication: Sun, Meng-Ying; Wu, Su-Xiang; Zhou, Xin-Bo; Gu, Jian-Ming; Hu, Xiu-Rong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 291 - 296
• a: 4.7783 ± 0.0002 Å
• b: 21.9538 ± 0.0009 Å
• c: 20.5581 ± 0.0008 Å
• α: 90°
• β: 92.341 ± 0.001°
• γ: 90°
• Cell volume: 2154.78 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0737
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes