Crystallography Open Database

Information card for entry 7227553

Preview

Coordinates	7227553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 F N0 O2 S Se
Calculated formula	C21 H17 F O2 S Se
SMILES	[Se](/C(=C/S(=O)(=O)c1ccc(cc1)C)c1c(cccc1)F)c1ccccc1
Title of publication	Metal-free selenosulfonylation of alkynes: rapid access to β-(seleno)vinyl sulfones via a cationic-species-induced pathway
Authors of publication	Sun, Kai; Wang, Xin; Fu, Fangfang; Zhang, Chong; Chen, Yao; Liu, Lin
Journal of publication	Green Chem.
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	1490
a	7.1841 ± 0.0014 Å
b	18.013 ± 0.004 Å
c	14.832 ± 0.003 Å
α	90°
β	95.33 ± 0.03°
γ	90°
Cell volume	1911.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0786
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1703
Weighted residual factors for all reflections included in the refinement	0.189
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
195140 (current)	2017-04-05	cif/ Updating files of 7227553, 7227554, 7227555 Original log message: Adding full bibliography for 7227553--7227555.cif.	7227553.cif
191050	2017-01-28	cif/ Adding structures of 7227553, 7227554, 7227555 via cif-deposit CGI script.	7227553.cif