Information card for entry 4511287

Structure parameters

• Formula: C28 H31 F3 N4 O6
• Calculated formula: C28 H31 F3 N4 O6
• SMILES: FC(F)(F)COc1c2c(n(C)c1C(=O)NC1CCN(CC1)C(=O)CO)cc(n(CC(=O)c1ccccc1)c2=O)CC
• Title of publication: Solid Form Selection of Highly Solvating TAK-441 Exhibiting Solvate-Trapping Polymorphism
• Authors of publication: Iwata, Kentaro; Kojima, Takashi; Ikeda, Yukihiro
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3335
• a: 11.623 ± 0.0002 Å
• b: 18.7138 ± 0.0004 Å
• c: 25.8604 ± 0.0005 Å
• α: 90°
• β: 100.62 ± 0.0007°
• γ: 90°
• Cell volume: 5528.56 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No