Information card for entry 7244688

Structure parameters

• Common name: Apalutamide-1,4-dioxane-2:1
• Formula: C46 H38 F8 N10 O6 S2
• Calculated formula: C46 H38 F8 N10 O6 S2
• Title of publication: Understanding the thermal stability of apalutamide crystalline solvates through crystal structure analyses and computational studies
• Authors of publication: Prashanth, Jupally; Arikatla, Sivalakshmi Devi; Surov, Artem; Voronin, Alexander P.; Andrei, Churakov; Perlovich, German L.; Balasubramanian, Sridhar
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 41.7833 ± 0.0006 Å
• b: 13.6224 ± 0.0002 Å
• c: 17.4061 ± 0.0003 Å
• α: 90°
• β: 110.909 ± 0.0007°
• γ: 90°
• Cell volume: 9254.9 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No