Crystallography Open Database

Information card for entry 1557065

Preview

Coordinates	1557065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N S
Calculated formula	C22 H23 N S
SMILES	c1ccc2c(c1)S/C(=C\1CCC/C1=C1/CCC/C1=C(\C)C#N)CC2
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	13.9373 ± 0.0006 Å
b	7.7203 ± 0.0003 Å
c	17.0136 ± 0.0007 Å
α	90°
β	105.984 ± 0.005°
γ	90°
Cell volume	1759.89 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1557065.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.	1557065.cif
246938	2020-01-17	cif/ Adding structures of 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 via cif-deposit CGI script.	1557065.cif