Crystallography Open Database

Information card for entry 7159485

Preview

Coordinates	7159485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H23 F3 N2 O4
Calculated formula	C16 H23 F3 N2 O4
Title of publication	Synthesis of optically active SARS-CoV-2 Mpro inhibitor drug nirmatrelvir (Paxlovid): an approved treatment of COVID-19.
Authors of publication	Ghosh, Arun K.; Yadav, Monika
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	28
Pages of publication	5768 - 5774
a	23.599 ± 0.0006 Å
b	23.599 ± 0.0006 Å
c	10.4104 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	5020.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0262
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7159485.html