Information card for entry 7244691

Structure parameters

• Common name: Apalutamide-Acetonitrile-1:1
• Formula: C23 H18 F4 N6 O2 S
• Calculated formula: C23 H18 F4 N6 O2 S
• SMILES: c1(cc(c(C#N)nc1)C(F)(F)F)N1C(=S)N(C2(C1=O)CCC2)c1cc(F)c(cc1)C(=O)NC.CC#N
• 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: 8.9856 ± 0.0004 Å
• b: 15.2222 ± 0.0006 Å
• c: 16.9653 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2320.52 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No