Crystallography Open Database

Information card for entry 1557067

Preview

Coordinates	1557067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 N S
Calculated formula	C10 H7 N S
SMILES	c1ccc2c(c1)sc(c2C#N)C
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	6.9027 ± 0.0006 Å
b	7.3743 ± 0.0006 Å
c	9.3503 ± 0.0007 Å
α	68.861 ± 0.008°
β	73.292 ± 0.008°
γ	84.246 ± 0.006°
Cell volume	425.18 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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