Crystallography Open Database

Information card for entry 4037577

Preview

Coordinates	4037577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 O3 S Se
Calculated formula	C24 H24 O3 S Se
SMILES	[Se]([C@H](C(=O)c1ccccc1)[C@@H](S(=O)(=O)c1ccc(cc1)C)CC)c1ccccc1
Title of publication	Organocatalytic Enantioselective Selenosulfonylation of a C-C Double Bond To Form Two Stereogenic Centers in an Aqueous Medium.
Authors of publication	Chen, Zhili; Hu, Fangli; Huang, Shengli; Zhao, Zhengxing; Mao, Hui; Qin, Wenling
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	8100 - 8111
a	5.76106 ± 0.00011 Å
b	16.4713 ± 0.0004 Å
c	23.1761 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2199.23 ± 0.09 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
236375 (current)	2019-11-24	cif/ Adding structures of 4037577 via cif-deposit CGI script.	4037577.cif