Crystallography Open Database

Information card for entry 4030069

Preview

Structure parameters

Formula	C13 H14 F3 N O
Calculated formula	C13 H14 F3 N O
SMILES	O1CCN(c2c(cccc2)/C=C\C(F)(F)F)CC1
Title of publication	Chemo-, Regio-, and Stereoselective Trifluoromethylation of Styrenes via Visible Light-Driven Single-Electron Transfer (SET) and Triplet-Triplet Energy Transfer (TTET) Processes.
Authors of publication	Lin, Qing-Yu; Xu, Xiu-Hua; Qing, Feng-Ling
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	21
Pages of publication	10434
a	8.2599 ± 0.0017 Å
b	15.387 ± 0.003 Å
c	9.958 ± 0.002 Å
α	90°
β	102.35 ± 0.03°
γ	90°
Cell volume	1236.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.1671
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4030069.cif
178479	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030069.cif
127146	2014-11-12	cif/ Updating files of 4030069 Original log message: Adding full bibliography for 4030069.cif.	4030069.cif
125512	2014-10-17	cif/ Adding structures of 4030069 via cif-deposit CGI script.	4030069.cif