Crystallography Open Database

Information card for entry 1555292

Preview

Coordinates	1555292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F3 O2
Calculated formula	C18 H13 F3 O2
SMILES	o1c(c2ccccc2OC)ccc1c1cc(ccc1)C(F)(F)F
Title of publication	Ruthenium(ii)-catalyzed chemoselective deacylative annulation of 1,3-diones with sulfoxonium ylides via C‒C bond activation
Authors of publication	Wen, Si; Lv, Weiwei; Ba, Dan; Liu, Jing; Cheng, Guolin
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	39
Pages of publication	9104
a	9.501 ± 0.003 Å
b	16.731 ± 0.005 Å
c	9.633 ± 0.002 Å
α	90°
β	99.37 ± 0.03°
γ	90°
Cell volume	1510.8 ± 0.7 Å³
Cell temperature	295.5 ± 0.2 K
Ambient diffraction temperature	295.5 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1319
Residual factor for significantly intense reflections	0.0932
Weighted residual factors for significantly intense reflections	0.2108
Weighted residual factors for all reflections included in the refinement	0.2718
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238439 (current)	2019-11-24	cif/ Adding structures of 1555292 via cif-deposit CGI script.	1555292.cif