Information card for entry 4511289

Structure parameters

• Formula: C30 H37 F3 N4 O7
• Calculated formula: C30 H37 F3 N4 O7
• 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: 13.1698 ± 0.0003 Å
• b: 12.182 ± 0.0003 Å
• c: 18.9898 ± 0.0005 Å
• α: 90°
• β: 97.26 ± 0.0011°
• γ: 90°
• Cell volume: 3022.19 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.2632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No