Crystallography Open Database

Information card for entry 4117571

Preview

Coordinates	4117571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O S
Calculated formula	C15 H16 N2 O S
SMILES	c1ccccc1/N=C(\c1ccccc1)N=S(C)(C)=O
Title of publication	Copper-Catalyzed Aerobic [3+2]-Annulation of N-Alkenyl Amidines
Authors of publication	Yi-Feng Wang; Xu Zhu; Shunsuke Chiba
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	3679 - 3682
a	25.0228 ± 0.0014 Å
b	8.3677 ± 0.0004 Å
c	6.5763 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1376.97 ± 0.13 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.034
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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
178946 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/75.	4117571.cif
74690	2013-03-02	cif/ Adding structures of 4117571 via cif-deposit CGI script.	4117571.cif