Crystallography Open Database

Information card for entry 4035563

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Structure parameters

Formula	C14 H13 F4 N O2
Calculated formula	C14 H13 F4 N O2
SMILES	n1(cc(c2c1ccc(c2)F)C(F)(F)F)C(=O)OC(C)(C)C
Title of publication	Trifluoromethylation of Electron-Rich Alkenyl Iodides with Fluoroform-Derived "Ligandless" CuCF<sub>3</sub>.
Authors of publication	Mestre, Jordi; Lishchynskyi, Anton; Castillón, Sergio; Boutureira, Omar
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8150 - 8160
a	6.9858 ± 0.0006 Å
b	23.733 ± 0.002 Å
c	8.2231 ± 0.0008 Å
α	90°
β	90.395 ± 0.003°
γ	90°
Cell volume	1363.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0634
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4035563.cif
227011	2019-11-11	cif/ Adding structures of 4035563 via cif-deposit CGI script.	4035563.cif