Crystallography Open Database

Information card for entry 7158154

Preview

Coordinates	7158154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 O4 S Si
Calculated formula	C20 H26 O4 S Si
SMILES	S(=O)(=O)(C([Si](C)(C)C)CC(=O)c1ccc(OC)cc1)c1ccc(cc1)C
Title of publication	Bifunctional squaramide catalyzed asymmetric synthesis of chiral α-mercaptosilanes.
Authors of publication	Zhang, Ye; Guo, Jingcheng; Han, Jinna; Zhou, Xiangui; Cao, Wei; Fu, Zhenqian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	29
Pages of publication	6412 - 6416
a	11.9277 ± 0.0003 Å
b	10.9677 ± 0.0003 Å
c	15.6981 ± 0.0005 Å
α	90°
β	97.067 ± 0.003°
γ	90°
Cell volume	2038.02 ± 0.1 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
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	0.0591
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
268913 (current)	2021-09-06	cif/ Updating files of 7158154 Original log message: Adding full bibliography for 7158154.cif.	7158154.cif
266838	2021-07-01	cif/ Adding structures of 7158154 via cif-deposit CGI script.	7158154.cif