Crystallography Open Database

Information card for entry 7127108

Preview

Coordinates	7127108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 O4 S2
Calculated formula	C25 H24 O4 S2
SMILES	s1c(c2ccccc2)cc(c1S/C(=C/c1ccccc1)CC(=O)OCC)C(=O)OCC
Title of publication	Phosphine catalyzed [3+2] cyclization/Michael addition of allenoate with CS<sub>2</sub> to form 2-thineyl vinyl sulfide.
Authors of publication	Fei, Weihong; Xu, Ping; Hou, Jie; Yao, Weijun
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	78
Pages of publication	11669 - 11672
a	10.917 ± 0.003 Å
b	7.526 ± 0.003 Å
c	28.688 ± 0.011 Å
α	90°
β	100.154 ± 0.014°
γ	90°
Cell volume	2320.1 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
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	0.0614
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1377
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

Version history

Revision	Date	Message	Files
257228 (current)	2020-10-06	cif/ Updating files of 7127108 Original log message: Adding full bibliography for 7127108.cif.	7127108.cif
255611	2020-08-25	cif/ Adding structures of 7127108 via cif-deposit CGI script.	7127108.cif