Crystallography Open Database

Information card for entry 1515994

Preview

Coordinates	1515994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O3 S2
Calculated formula	C17 H16 N2 O3 S2
SMILES	S(Cc1ccccc1)c1ccc(S(=O)(=O)Nc2noc(c2)C)cc1
Title of publication	A highly efficient cu-catalyzed s-transfer reaction: from amine to sulfide.
Authors of publication	Li, Yiming; Pu, Jiahua; Jiang, Xuefeng
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	10
Pages of publication	2692 - 2695
a	10.7362 ± 0.0005 Å
b	14.1883 ± 0.0007 Å
c	12.3716 ± 0.0006 Å
α	90°
β	108.855 ± 0.002°
γ	90°
Cell volume	1783.42 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0593
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
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.	1515994.cif
115908	2014-06-05	cif/ Updating files of 1515994 Original log message: Adding full bibliography for 1515994.cif.	1515994.cif
112951	2014-05-07	cif/ Adding structures of 1515994 via cif-deposit CGI script.	1515994.cif