Crystallography Open Database

Information card for entry 7160568

Preview

Coordinates	7160568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 Cl2 O S2
Calculated formula	C27 H22 Cl2 O S2
Title of publication	Base-promoted [4 + 2] cycloaddition of alkynyl 1,3-dithianes and chalcones to access highly substituted pyran derivatives.
Authors of publication	Zheng, Yi; Li, Rui-Peng; Gong, Xiaomeng; Xu, Xiangrong; Tang, Shouchu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	25
Pages of publication	6209 - 6213
a	14.4331 ± 0.0002 Å
b	17.0683 ± 0.0003 Å
c	20.0983 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4951.19 ± 0.13 Å³
Cell temperature	304 ± 2 K
Ambient diffraction temperature	304 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1647
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301135 (current)	2025-07-06	cif/ Updating files of 7160568 Original log message: Adding full bibliography for 7160568.cif.	7160568.cif
299885	2025-05-31	cif/ Adding structures of 7160568 via cif-deposit CGI script.	7160568.cif