Crystallography Open Database

Information card for entry 1515675

Preview

Coordinates	1515675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 N2 O5 S
Calculated formula	C19 H22 N2 O5 S
SMILES	[C@@]12([C@H](CO)N([C@@H](c3ccccc3)N(c3ccccc3)O2)S(=O)(=O)OCC1)C.[C@]12([C@@H](CO)N([C@H](c3ccccc3)N(c3ccccc3)O2)S(=O)(=O)OCC1)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	6.9683 ± 0.0013 Å
b	21.374 ± 0.004 Å
c	12.566 ± 0.003 Å
α	90°
β	91.091 ± 0.001°
γ	90°
Cell volume	1871.2 ± 0.7 Å³
Cell temperature	172 ± 2 K
Ambient diffraction temperature	172 ± 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	0.0748
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	1515675.cif
111901	2014-04-28	cif/ Adding structures of 1515675, 1515676 via cif-deposit CGI script.	1515675.cif