Crystallography Open Database

Information card for entry 4037863

Preview

Coordinates	4037863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H13 Cl F3 N O3
Calculated formula	C6 H13 Cl F3 N O3
SMILES	O.[Cl-].FC(F)(F)C(CC(=O)O)CC[NH3+]
Title of publication	Deoxofluorination of (Hetero)aromatic Acids.
Authors of publication	Trofymchuk, Serhii; Bugera, Maksym; Klipkov, Anton A.; Razhyk, Bohdan; Semenov, Sergey; Tarasenko, Karen; Starova, Viktoriia S.; Zaporozhets, Olga A.; Tananaiko, Oksana Y.; Alekseenko, Anatoliy N.; Pustovit, Yurii; Kiriakov, Oleksandr; Gerus, Igor I.; Tolmachev, Andrei A.; Mykhailiuk, Pavel K.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	25.7809 ± 0.0017 Å
b	6.5384 ± 0.0007 Å
c	25.2124 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4249.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0972
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
247270 (current)	2020-01-28	cif/ Adding structures of 4037863 via cif-deposit CGI script.	4037863.cif