Crystallography Open Database

Information card for entry 1557814

Preview

Coordinates	1557814.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	doravirine
Chemical name	3-Chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H -1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl) -1,2-dihydropyridin-3-yl}oxy)benzonitrile
Formula	C17 H11 Cl F3 N5 O3
Calculated formula	C17 H11 Cl F3 N5 O3
SMILES	n1(c(=O)c(Oc2cc(Cl)cc(C#N)c2)c(C(F)(F)F)cc1)CC1=NNC(=O)N1C
Title of publication	Interpreting <i>in vitro</i> Release Performance from Long-Acting Parenteral Nanosuspensions using USP-4 Dissolution and Spectroscopic Techniques.
Authors of publication	Rudd, Nathan D.; Reibarkh, Mikhail; Fang, Rui; Mittal, Sachin; Walsh, Paul L.; Brunskill, Andrew P. J.; Forrest, William P.
Journal of publication	Molecular pharmaceutics
Year of publication	2020
a	7.9899 ± 0.0005 Å
b	10.1223 ± 0.0006 Å
c	11.6441 ± 0.0007 Å
α	101.878 ± 0.002°
β	104.712 ± 0.002°
γ	97.38 ± 0.002°
Cell volume	874.95 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
250898 (current)	2020-04-17	cif/ Adding structures of 1557814 via cif-deposit CGI script.	1557814.cif