Crystallography Open Database

Information card for entry 4513934

Preview

Coordinates	4513934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O4 S2
Calculated formula	C22 H18 N2 O4 S2
SMILES	S(=O)(=O)(N(C(=O)C(SC#N)c1ccccc1)c1ccccc1)c1ccc(OC)cc1
Title of publication	Catalytic Ynamide Oxidation Strategy for the Preparation of α-Functionalized Amides
Authors of publication	Pan, Fei; Li, Xin-Ling; Chen, Xiu-Mei; Shu, Chao; Ruan, Peng-Peng; Shen, Cang-Hai; Lu, Xin; Ye, Long-Wu
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	9
Pages of publication	6055
a	17.653 ± 0.004 Å
b	12.7 ± 0.003 Å
c	9.4888 ± 0.0019 Å
α	90°
β	93.31 ± 0.03°
γ	90°
Cell volume	2123.8 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.165
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2359
Weighted residual factors for all reflections included in the refinement	0.3512
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
186244 (current)	2016-09-07	cif/ Updating files of 4513934 Original log message: Adding full bibliography for 4513934.cif.	4513934.cif
185784	2016-08-13	cif/ Adding structures of 4513934 via cif-deposit CGI script.	4513934.cif