Crystallography Open Database

Information card for entry 1518194

Preview

Coordinates	1518194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 F3 N O4
Calculated formula	C22 H20 F3 N O4
SMILES	FC(F)(F)[C@@H]1[C@H](C2(N(C1=O)C(C)C)C=CC(=O)C=C2)/C=C/c1ccc2OCOc2c1.FC(F)(F)[C@H]1[C@@H](C2(N(C1=O)C(C)C)C=CC(=O)C=C2)/C=C/c1ccc2OCOc2c1
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	10.383 ± 0.002 Å
b	11.016 ± 0.002 Å
c	17.728 ± 0.004 Å
α	90°
β	90.68 ± 0.03°
γ	90°
Cell volume	2027.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.12
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2386
Weighted residual factors for all reflections included in the refinement	0.2655
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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.	1518194.cif
131498	2015-02-08	cif/ Updating files of 1518193, 1518194 Original log message: Adding full bibliography for 1518193--1518194.cif.	1518194.cif
126275	2014-11-05	cif/ Adding structures of 1518194 via cif-deposit CGI script.	1518194.cif