Crystallography Open Database

Information card for entry 1513704

Preview

Coordinates	1513704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 F3 N O5
Calculated formula	C19 H14 F3 N O5
SMILES	FC(F)(F)C1(OC(=C1C)c1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1
Title of publication	Effect of the trifluoromethyl group on torquoselectivity in the 4π ring-opening reaction of oxetenes: stereoselective synthesis of tetrasubstituted olefins
Authors of publication	Aikawa, Kohsuke; Shimizu, Natsumi; Honda, Kazuya; Hioki, Yūta; Mikami, Koichi
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	410
a	5.512 ± 0.003 Å
b	10.789 ± 0.007 Å
c	14.89 ± 0.009 Å
α	88.566 ± 0.012°
β	81.672 ± 0.012°
γ	83.072 ± 0.009°
Cell volume	869.7 ± 0.9 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for all reflections included in the refinement	0.1266
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71075 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.	1513704.cif
105111	2014-03-11	cif/ Adding structures of 1513704, 1513705, 1513706, 1513707 via cif-deposit CGI script.	1513704.cif