Crystallography Open Database

Information card for entry 1503365

Preview

Coordinates	1503365.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N O2
Calculated formula	C9 H11 N O2
SMILES	n1(c(=O)cccc1)[C@H](CO)C=C
Title of publication	Enantioselective palladium(II)-catalyzed formal [3,3]-sigmatropic rearrangement of 2-allyloxypyridines and related heterocycles.
Authors of publication	Rodrigues, Alessandro; Lee, Ernest E.; Batey, Robert A.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	260 - 263
a	7.2691 ± 0.0001 Å
b	8.1601 ± 0.0001 Å
c	14.8411 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	880.32 ± 0.02 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1503365.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503365.cif
37239	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503365 via cif-deposit CGI script.	1503365.cif