Crystallography Open Database

Information card for entry 1575374

Preview

Coordinates	1575374.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	9.2308 ± 0.0005 Å
b	15.1453 ± 0.0007 Å
c	18.117 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2532.8 ± 0.2 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.1116
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302578 (current)	2025-10-06	cif/ Updating files of 1575370, 1575371, 1575372, 1575373, 1575374 Original log message: Adding full bibliography for 1575370--1575374.cif.	1575374.cif
301707	2025-08-12	cif/ Adding structures of 1575370, 1575371, 1575372, 1575373, 1575374 via cif-deposit CGI script.	1575374.cif