Crystallography Open Database

Information card for entry 4030581

Preview

Coordinates	4030581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 N2 O2 S
Calculated formula	C22 H30 N2 O2 S
SMILES	S(=O)(=O)(/N=C(/N(C(C)C)C(C)C)Cc1ccc(C)cc1)c1ccc(cc1)C
Title of publication	Cu-Catalyzed Aerobic Oxidative Three-Component Coupling Route to N-Sulfonyl Amidines via an Ynamine Intermediate.
Authors of publication	Kim, Jinho; Stahl, Shannon S.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2448 - 2454
a	8.2615 ± 0.0004 Å
b	10.9454 ± 0.0009 Å
c	23.208 ± 0.002 Å
α	90°
β	97.076 ± 0.008°
γ	90°
Cell volume	2082.6 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030581.cif
132918	2015-03-04	cif/ Updating files of 4030581 Original log message: Adding full bibliography for 4030581.cif.	4030581.cif
130749	2015-02-04	cif/ Adding structures of 4030581 via cif-deposit CGI script.	4030581.cif