Crystallography Open Database

Information card for entry 7064326

Preview

Coordinates	7064326.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2Z)-3-amino-4,4,4-trifluoro-1-(2-hidroxy-5-nitrophenyl)but-2-en-1-one
Formula	C10 H7 F3 N2 O4
Calculated formula	C10 H7 F3 N2 O4
Title of publication	Hydrogen bonding and charge transfer in trifluoromethylated β-aminoenones: a combined experimental and theoretical study
Authors of publication	Jios, Eliana; Salvador Vallejo, Lorena E.; Echeverría, Gustavo A.; Piro, Oscar E.; Jios, Jorge L.; Naso, Luciana G.; Ulic, Sonia E.
Journal of publication	New Journal of Chemistry
Year of publication	2026
Journal volume	50
Journal issue	4
Pages of publication	1809 - 1823
a	5.0511 ± 0.0003 Å
b	15.3395 ± 0.0007 Å
c	14.7473 ± 0.0011 Å
α	90°
β	94.606 ± 0.007°
γ	90°
Cell volume	1138.95 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1612
Weighted residual factors for all reflections included in the refinement	0.1884
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
304787 (current)	2026-03-04	cif/ Adding structures of 7064325, 7064326 via cif-deposit CGI script.	7064326.cif