Crystallography Open Database

Information card for entry 1557385

Preview

Coordinates	1557385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H29 Cl F4 O4 S2
Calculated formula	C33 H29 Cl F4 O4 S2
SMILES	S(C1=C([C@H](C=C[C@@]1(C(F)(F)C(=O)c1ccccc1)C)C(F)(F)C(=O)c1ccccc1)COC(=O)c1sc(Cl)cc1)CCCC.S(C1=C([C@@H](C=C[C@]1(C(F)(F)C(=O)c1ccccc1)C)C(F)(F)C(=O)c1ccccc1)COC(=O)c1sc(Cl)cc1)CCCC
Title of publication	Dearomatization of aryl sulfoxides: a switch between mono- and dual-difluoroalkylation
Authors of publication	Huang, Xin; Zhang, Yage; Liang, Weijian; Zhang, Qifeng; Zhan, Yaling; Kong, Lichun; Peng, Bo
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	11
Pages of publication	3048 - 3053
a	10.2309 ± 0.0005 Å
b	13.2445 ± 0.0005 Å
c	13.5012 ± 0.0006 Å
α	66.799 ± 0.001°
β	70.33 ± 0.001°
γ	75.627 ± 0.001°
Cell volume	1569.19 ± 0.12 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1818
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
257402 (current)	2020-10-06	cif/ Updating files of 1557384, 1557385 Original log message: Adding full bibliography for 1557384--1557385.cif.	1557385.cif
250246	2020-04-05	cif/ Updating files of 1557384, 1557385 Original log message: Adding full bibliography for 1557384--1557385.cif.	1557385.cif
248475	2020-02-27	cif/ Adding structures of 1557384, 1557385 via cif-deposit CGI script.	1557385.cif