Crystallography Open Database

Information card for entry 4122545

Preview

Coordinates	4122545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 N O2 S
Calculated formula	C26 H23 N O2 S
SMILES	N(C(c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(cc1)C
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	8.0914 ± 0.0016 Å
b	10.928 ± 0.002 Å
c	13.83 ± 0.003 Å
α	107.341 ± 0.003°
β	104.389 ± 0.003°
γ	102.082 ± 0.003°
Cell volume	1076.3 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1786
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1637
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	4122545.cif
122756	2014-09-04	cif/ Adding structures of 4122545 via cif-deposit CGI script.	4122545.cif