Information card for entry 4511290

Structure parameters

• Formula: C31 H37 F3 N4 O7
• Calculated formula: C31 H37 F3 N4 O7
• SMILES: FC(F)(F)COc1c2c(=O)n(CC(=O)c3ccccc3)c(cc2n(c1C(=O)NC1CCN(CC1)C(=O)CO)C)CC.O=C(C)C
• 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: 9.8775 ± 0.0003 Å
• b: 13.1864 ± 0.0004 Å
• c: 13.4772 ± 0.0004 Å
• α: 64.1344 ± 0.0014°
• β: 84.4473 ± 0.0014°
• γ: 74.7636 ± 0.0014°
• Cell volume: 1523.69 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No