Crystallography Open Database

Information card for entry 1518193

Preview

Coordinates	1518193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 F3 N O2
Calculated formula	C17 H14 F3 N O2
SMILES	FC(F)(F)[C@H]1C(=O)N(C2([C@@H]1c1ccccc1)C=CC(=O)C=C2)C.FC(F)(F)[C@@H]1C(=O)N(C2([C@H]1c1ccccc1)C=CC(=O)C=C2)C
Title of publication	Copper-mediated α-trifluoromethylation of N-phenylcinnamamides coupled with dearomatization: access to trifluoromethylated 1-azaspiro[4.5]decanes.
Authors of publication	Han, Guifang; Wang, Qiang; Liu, Yuxiu; Wang, Qingmin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	5914 - 5917
a	15.116 ± 0.003 Å
b	8.2473 ± 0.0016 Å
c	12.417 ± 0.003 Å
α	90°
β	104.84 ± 0.03°
γ	90°
Cell volume	1496.3 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0556
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
176729 (current)	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.	1518193.cif
131498	2015-02-08	cif/ Updating files of 1518193, 1518194 Original log message: Adding full bibliography for 1518193--1518194.cif.	1518193.cif
126274	2014-11-05	cif/ Adding structures of 1518193 via cif-deposit CGI script.	1518193.cif