Crystallography Open Database

Information card for entry 4037619

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Structure parameters

Formula	C5 H6 F3 N O
Calculated formula	C5 H6 F3 N O
SMILES	FC(F)(F)[C@@H]1NC(=O)CC1
Title of publication	Deoxofluorination of Aliphatic Carboxylic Acids: a Route to Trifluoromethyl-Substituted Derivatives.
Authors of publication	Bugera, Maksym; Trofymchuk, Serhii; Tarasenko, Karen; Zaporozhets, Olga; Pustovit, Yurii; Mykhailiuk, Pavel K.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	9.4 ± 0.004 Å
b	6.986 ± 0.004 Å
c	10.481 ± 0.006 Å
α	90°
β	113.12 ± 0.02°
γ	90°
Cell volume	633 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037619.cif
243748	2019-11-27	cif/ Adding structures of 4037619 via cif-deposit CGI script.	4037619.cif