Crystallography Open Database

Information card for entry 4036336

Preview

Coordinates	4036336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 O2 S
Calculated formula	C22 H18 O2 S
SMILES	c1cccc2c1[C@](C(=O)O2)(Cc1ccccc1)SCc1ccccc1
Title of publication	Chiral Bicyclic Guanidine-Catalyzed Enantioselective Sulfenylation of Oxindoles and Benzofuran-2(3H)-ones.
Authors of publication	Huang, Lisha; Li, Jiangtao; Zhao, Yan; Ye, Xinyi; Liu, Yang; Yan, Lin; Tan, Choon-Hong; Liu, Hongjun; Jiang, Zhiyong
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	17
Pages of publication	8933 - 8941
a	8.2262 ± 0.0003 Å
b	13.4475 ± 0.0005 Å
c	8.5887 ± 0.0005 Å
α	90°
β	104.637 ± 0.005°
γ	90°
Cell volume	919.26 ± 0.07 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
234568 (current)	2019-11-23	cif/ Adding structures of 4036336 via cif-deposit CGI script.	4036336.cif