Crystallography Open Database

Information card for entry 1554501

Preview

Coordinates	1554501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 F3 O4
Calculated formula	C19 H15 F3 O4
SMILES	FC(F)(F)C=C(C(=O)c1ccc(OC)cc1)C(=O)c1ccc(OC)cc1
Title of publication	Syntheses of 2-(2,2,2-trifluoroethylidene)/(2,2-difluoroethyl)-1,3-dicarbonyl compounds and their fungicidal activities
Authors of publication	Chen, Yueji; You, Yi; Weng, Zhiqiang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	2
Pages of publication	213
a	23.47 ± 0.002 Å
b	9.9387 ± 0.0006 Å
c	17.2934 ± 0.0012 Å
α	90°
β	123.484 ± 0.007°
γ	90°
Cell volume	3364.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0537
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1554501.html