Crystallography Open Database

Information card for entry 1515527

Preview

Coordinates	1515527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N2 O2 S
Calculated formula	C16 H22 N2 O2 S
SMILES	S1(=O)(=O)N(Cc2ccccc2)[C@H]2[C@@H]([C@H](N1)C=C)CCCC2.S1(=O)(=O)N(Cc2ccccc2)[C@@H]2[C@H]([C@@H](N1)C=C)CCCC2
Title of publication	Chemoselective intramolecular allylic C‒H amination versus CC aziridination through Co(ii)-based metalloradical catalysis
Authors of publication	Lu, Hongjian; Jiang, Huiling; Hu, Yang; Wojtas, Lukasz; Zhang, X. Peter
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	12
Pages of publication	2361
a	12.3076 ± 0.0003 Å
b	9.776 ± 0.0003 Å
c	26.6952 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3211.94 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1515527.cif
111848	2014-04-28	cif/ Adding structures of 1515526, 1515527, 1515528, 1515529 via cif-deposit CGI script.	1515527.cif