Crystallography Open Database

Information card for entry 1506174

Preview

Coordinates	1506174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 O5 S2
Calculated formula	C13 H18 N2 O5 S2
SMILES	S(=O)(=O)(N1[C@H]2NS(=O)(=O)OC[C@@H]1CCC2)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H]2NS(=O)(=O)OC[C@H]1CCC2)c1ccc(cc1)C
Title of publication	New aspects of catalytic intramolecular C-H amination: unexpected formation of a seven-membered ring in nitrogen-containing systems.
Authors of publication	Toumieux, Sylvestre; Compain, Philippe; Martin, Olivier R.; Selkti, Mohamed
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	20
Pages of publication	4493 - 4496
a	15.5689 ± 0.0003 Å
b	11.3899 ± 0.0002 Å
c	17.4891 ± 0.0004 Å
α	90°
β	96.7179 ± 0.0011°
γ	90°
Cell volume	3080.02 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506174.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506174.cif
48060	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506174 via cif-deposit CGI script.	1506174.cif