Crystallography Open Database

Information card for entry 1557066

Preview

Coordinates	1557066.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 S
Calculated formula	C21 H20 S
SMILES	S1c2c(cccc2)CCC\1=C\1CCC/C1=C\c1ccccc1
Title of publication	From 1,2-difunctionalisation to cyanide-transfer cascades ‒ Pd-catalysed cyanosulfenylation of internal (oligo)alkynes
Authors of publication	Bürger, Marcel; Loch, Maximilian N.; Jones, Peter G.; Werz, Daniel B.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	7
Pages of publication	1912 - 1917
a	7.5133 ± 0.0002 Å
b	25.6215 ± 0.0007 Å
c	8.2645 ± 0.0003 Å
α	90°
β	100.591 ± 0.003°
γ	90°
Cell volume	1563.83 ± 0.08 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	3
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	0.0429
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
257365 (current)	2020-10-06	cif/ Updating files of 1557060, 1557061, 1557062, 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 Original log message: Adding full bibliography for 1557060--1557069.cif.	1557066.cif
248896	2020-03-05	cif/ Updating files of 1557060, 1557061, 1557062, 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 Original log message: Adding full bibliography for 1557060--1557069.cif.	1557066.cif
246938	2020-01-17	cif/ Adding structures of 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 via cif-deposit CGI script.	1557066.cif