Crystallography Open Database

Information card for entry 4515717

Preview

Coordinates	4515717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 F4 O3 S2
Calculated formula	C21 H20 F4 O3 S2
SMILES	c1(ccc(cc1)C1=C(COCC1C(C)(C)SC(F)(F)F)S(=O)(=O)c1ccccc1)F
Title of publication	Atom Transfer Radical Addition to Alkynes and Enynes: A Versatile Gold/Photoredox Approach to Thio-Functionalized Vinylsulfones
Authors of publication	Li, Haoyu; Cheng, Zengrui; Tung, Chen-Ho; Xu, Zhenghu
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	9
Pages of publication	8237
a	10.219 ± 0.007 Å
b	20.254 ± 0.012 Å
c	10.852 ± 0.007 Å
α	90°
β	107.747 ± 0.006°
γ	90°
Cell volume	2139 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1118
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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/4515717.html