Crystallography Open Database

Information card for entry 1515676

Preview

Coordinates	1515676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H19 N O5 S
Calculated formula	C11 H19 N O5 S
SMILES	C1C[C@]2(C[C@]2(NS(=O)(=O)O1)OC(=O)C(C)(C)C)C.C1C[C@@]2(C[C@@]2(NS(=O)(=O)O1)OC(=O)C(C)(C)C)C
Title of publication	Rhodium catalyzed allene amidation: a facile entry into 2-amidoallylcations for unusual [3 + 3] annulation reactions
Authors of publication	Stoll, Armin H.; Blakey, Simon B.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	1
Pages of publication	112
a	12.6837 ± 0.0003 Å
b	8.7119 ± 0.0003 Å
c	13.9765 ± 0.0004 Å
α	90°
β	110.965 ± 0.001°
γ	90°
Cell volume	1442.15 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0692
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1919
Weighted residual factors for all reflections included in the refinement	0.1965
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
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.	1515676.cif
111901	2014-04-28	cif/ Adding structures of 1515675, 1515676 via cif-deposit CGI script.	1515676.cif