Crystallography Open Database

Information card for entry 4029313

Preview

Coordinates	4029313.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N-(3-Phenyl-3-oxoprop-1-ynyl)-N-phenyl-4-tolylsulfonamide
Formula	C22 H17 N O3 S
Calculated formula	C22 H17 N O3 S
SMILES	S(=O)(=O)(N(C#CC(=O)c1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Copper(I)-Catalyzed Nucleophilic Addition of Ynamides to Acyl Chlorides and Activated N-Heterocycles.
Authors of publication	Zhang, Peng; Cook, Andrea M.; Liu, Yang; Wolf, Christian
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	9
Pages of publication	4167 - 4173
a	5.587 ± 0.002 Å
b	18.446 ± 0.007 Å
c	17.936 ± 0.007 Å
α	90°
β	97.283 ± 0.008°
γ	90°
Cell volume	1833.5 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0428
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1015
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
178472 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/93.	4029313.cif
112770	2014-05-04	cif/ Updating files of 4029313 Original log message: Adding full bibliography for 4029313.cif.	4029313.cif
110412	2014-04-19	cif/ Adding structures of 4029313 via cif-deposit CGI script.	4029313.cif