Crystallography Open Database

Information card for entry 4037618

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Structure parameters

Formula	C10 H13 F3 O2
Calculated formula	C10 H13 F3 O2
SMILES	FC(F)(F)C12CCC(C(=O)O)(CC1)CC2
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	5.9984 ± 0.0018 Å
b	12.944 ± 0.006 Å
c	13.935 ± 0.006 Å
α	66.928 ± 0.008°
β	80.968 ± 0.01°
γ	83.515 ± 0.009°
Cell volume	981.5 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	4037618.cif
243747	2019-11-27	cif/ Adding structures of 4037618 via cif-deposit CGI script.	4037618.cif