Crystallography Open Database

Information card for entry 1575370

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Coordinates	1575370.cif
Original paper (by DOI)	HTML

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	9.6872 ± 0.0007 Å
b	15.0069 ± 0.0008 Å
c	18.0085 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2618 ± 0.3 Å³
Cell temperature	273 K
Ambient diffraction temperature	273 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	0.2279
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.1812
Weighted residual factors for all reflections included in the refinement	0.2493
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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