Crystallography Open Database

Information card for entry 4122547

Preview

Coordinates	4122547.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 N O4 S2
Calculated formula	C22 H23 N O4 S2
SMILES	Cc1ccc(cc1)S(=O)(=O)N([C@H](c1ccccc1)C)S(=O)(=O)c1ccc(C)cc1
Title of publication	A Versatile Tripodal Cu(I) Reagent for C-N Bond Construction via Nitrene-Transfer Chemistry: Catalytic Perspectives and Mechanistic Insights on C-H Aminations/Amidinations and Olefin Aziridinations.
Authors of publication	Bagchi, Vivek; Paraskevopoulou, Patrina; Das, Purak; Chi, Lingyu; Wang, Qiuwen; Choudhury, Amitava; Mathieson, Jennifer S.; Cronin, Leroy; Pardue, Daniel B.; Cundari, Thomas R.; Mitrikas, George; Sanakis, Yiannis; Stavropoulos, Pericles
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	32
Pages of publication	11362 - 11381
a	9.45 ± 0.004 Å
b	13.149 ± 0.005 Å
c	16.973 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2109 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1223
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179027 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25.	4122547.cif
122758	2014-09-04	cif/ Adding structures of 4122547 via cif-deposit CGI script.	4122547.cif