Crystallography Open Database

Information card for entry 4033787

Preview

Coordinates	4033787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 S
Calculated formula	C20 H18 N2 S
SMILES	s1c(cc(NCc2ccccc2)c1CCC#N)c1ccccc1
Title of publication	Copper-Catalyzed Radical C-C Bond Cleavage and [4+1] Annulation Cascade of Cycloketone Oxime Esters with Enaminothiones.
Authors of publication	He, Yuan; Lou, Jiang; Wu, Kaikai; Wang, Hongmei; Yu, Zhengkun
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	2178 - 2190
a	8.5514 ± 0.001 Å
b	9.1709 ± 0.0009 Å
c	11.9633 ± 0.0013 Å
α	106.6 ± 0.009°
β	107.693 ± 0.01°
γ	91.964 ± 0.009°
Cell volume	849.01 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0792
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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