Crystallography Open Database

Information card for entry 1569250

Preview

Coordinates	1569250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.5 H22.5 Cl1.5 O3 S2
Calculated formula	C23.5 H22.5 Cl1.5 O3 S2
SMILES	Cc1ccc(S/C(=C/S(=O)(=O)c2ccc(cc2)C)c2ccc(OC)cc2)cc1.ClC(Cl)Cl
Title of publication	B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>-catalyzed regio- and stereoselective thiosulfonylation of terminal alkynes with thiosulfonates.
Authors of publication	Qin, Wenjie; Ni, Qian; Jiao, Wenjun; Ma, Yuanhong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	51
Pages of publication	7951 - 7954
a	9.9799 ± 0.0003 Å
b	15.196 ± 0.0006 Å
c	16.9612 ± 0.0007 Å
α	113.174 ± 0.004°
β	97.818 ± 0.003°
γ	97.371 ± 0.003°
Cell volume	2295.56 ± 0.17 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 all reflections	0.09
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1569250.cif
284832	2023-07-05	cif/ Updating files of 1569250 Original log message: Adding full bibliography for 1569250.cif.	1569250.cif
284100	2023-06-01	cif/ Adding structures of 1569250 via cif-deposit CGI script.	1569250.cif