Crystallography Open Database

Information card for entry 1514674

Preview

Coordinates	1514674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 F N O S
Calculated formula	C20 H20 F N O S
SMILES	S1CCC(=O)[C@@H]([C@@H]2N(CCc3c2cccc3)c2c(F)cccc2)C1.S1CCC(=O)[C@H]([C@H]2N(CCc3c2cccc3)c2c(F)cccc2)C1
Title of publication	Chiral organic contact ion pairs in metal-free catalytic enantioselective oxidative cross-dehydrogenative coupling of tertiary amines to ketones
Authors of publication	Zhang, Gen; Ma, Yunxia; Wang, Shoulei; Kong, Weidong; Wang, Rui
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	2645
a	6.7008 ± 0.0002 Å
b	14.8959 ± 0.0006 Å
c	16.9986 ± 0.0006 Å
α	90°
β	93.806 ± 0.003°
γ	90°
Cell volume	1692.96 ± 0.1 Å³
Cell temperature	292.05 ± 0.1 K
Ambient diffraction temperature	292.05 ± 0.1 K
Number of distinct elements	6
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	0.0842
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1522
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514674.cif
110220	2014-04-18	cif/ Adding structures of 1514674 via cif-deposit CGI script.	1514674.cif