Crystallography Open Database

Information card for entry 1503919

Preview

Coordinates	1503919.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	09032a
Formula	C16 H19 N O2
Calculated formula	C16 H19 N O2
SMILES	O=C1OC[C@@H](N1/C(=C/c1ccccc1)C=C)C(C)C
Title of publication	Regio- and stereoselective isomerizations of allenamides: synthesis of 2-amido-dienes and their tandem isomerization-electrocyclic ring-closure.
Authors of publication	Hayashi, Ryuji; Hsung, Richard P.; Feltenberger, John B.; Lohse, Andrew G.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2125 - 2128
a	7.6848 ± 0.0017 Å
b	10.09 ± 0.002 Å
c	17.842 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1383.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0357
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	1503919.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503919.cif
39190	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503919 via cif-deposit CGI script.	1503919.cif