Crystallography Open Database

Information card for entry 4122548

Preview

Coordinates	4122548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N O2 S
Calculated formula	C17 H23 N O2 S
SMILES	N(C12CC3CC(C1)CC(C2)C3)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	11.018 ± 0.006 Å
b	6.443 ± 0.003 Å
c	21.477 ± 0.011 Å
α	90°
β	101.939 ± 0.007°
γ	90°
Cell volume	1491.7 ± 1.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.1146
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	4122548.cif
122759	2014-09-04	cif/ Adding structures of 4122548 via cif-deposit CGI script.	4122548.cif