Crystallography Open Database

Information card for entry 4037861

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Coordinates	4037861.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([NH3+])CCCC(=O)O
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	11.4374 ± 0.0005 Å
b	25.6538 ± 0.0009 Å
c	7.4152 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2175.71 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.109
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
247268 (current)	2020-01-28	cif/ Adding structures of 4037861 via cif-deposit CGI script.	4037861.cif