Crystallography Open Database

Information card for entry 1513947

Preview

Structure parameters

Formula	C9 H8 F3 N O2
Calculated formula	C9 H8 F3 N O2
SMILES	c1(c(ccc(c1)C(=O)OC)N)C(F)(F)F
Title of publication	Visible-light-promoted radical C-h trifluoromethylation of free anilines.
Authors of publication	Xie, Jin; Yuan, Xiangai; Abdukader, Ablimit; Zhu, Chengjian; Ma, Jing
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1768 - 1771
a	15.293 ± 0.003 Å
b	8.606 ± 0.002 Å
c	14.701 ± 0.003 Å
α	90°
β	106.01 ± 0.004°
γ	90°
Cell volume	1859.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513947.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513947.cif
107909	2014-03-23	cif/ Adding structures of 1513947 via cif-deposit CGI script.	1513947.cif