Information card for entry 7251472

Structure parameters

• Chemical name: ivacaftor di acetic acid solvate
• Formula: C28 H36 N2 O7
• Calculated formula: C28 H36 N2 O7
• Title of publication: Crystal engineering of the cystic fibrosis drug ivacaftor: salts, solvates and hydrate forms with solubility and stability studies
• Authors of publication: Doguparthi, Naga Prathyusha; Kanagavel, Manimurugan; Samreen, Sabiqa; Navya, Yaramala; Soujanya, Yarasi; Swain, Debasish; Nechipadappu, Sunil Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 17.796 ± 0.002 Å
• b: 6.5459 ± 0.0009 Å
• c: 25.136 ± 0.003 Å
• α: 90°
• β: 109.131 ± 0.007°
• γ: 90°
• Cell volume: 2766.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No