Information card for entry 1575372

Structure parameters

• Formula: C23 H32 F3 N5 O4
• Calculated formula: C23 H32 F3 N5 O4
• Title of publication: Reversible single-crystal-to-single-crystal phase transition of nirmatrelvir
• Authors of publication: Shi, Dier; Liu, Jiyong; Liu, Shuna; Wang, Yu; Yu, Kaxi; Hu, Xiurong
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 36
• Pages of publication: 6009 - 6018
• a: 9.2125 ± 0.0004 Å
• b: 15.0829 ± 0.0006 Å
• c: 18.0498 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508.04 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No