Information card for entry 7251046

Structure parameters

• Chemical name: Acalabrutinib maleate
• Formula: C62 H62 N14 O14
• Calculated formula: C62 H62 N14 O14
• Title of publication: Emphasis on pharmaceutically acceptable solvates: linking solubility with isostructurality for better drug design
• Authors of publication: Mudda, Ramesh Reddy; Devarapalli, Ramesh; Bollineni, Manjunath; Das, Arijit; Chennuru, Ramanaiah
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 46
• Pages of publication: 7562 - 7574
• a: 9.49588 ± 0.00014 Å
• b: 9.79722 ± 0.00017 Å
• c: 17.0733 ± 0.0002 Å
• α: 78.0108 ± 0.0013°
• β: 81.7049 ± 0.0012°
• γ: 70.9622 ± 0.0014°
• Cell volume: 1463.72 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No