Crystallography Open Database

Information card for entry 1557068

Preview

Coordinates	1557068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 N O S
Calculated formula	C16 H11 N O S
SMILES	c12c(cccc1)OC/C(=C(c1ccccc1)\C#N)S2
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	12.2557 ± 0.0002 Å
b	9.5626 ± 0.0002 Å
c	21.5616 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2526.94 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1557068.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.	1557068.cif
246938	2020-01-17	cif/ Adding structures of 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 via cif-deposit CGI script.	1557068.cif