Crystallography Open Database

Information card for entry 1503411

Preview

Coordinates	1503411.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	09103a
Formula	C17 H19 N O2
Calculated formula	C17 H19 N O2
SMILES	O=C1OC[C@H](N1C1=CC=C(C[C@@H]1C)C)c1ccccc1
Title of publication	Torquoselective ring closures of chiral amido trienes derived from allenamides. A tandem allene isomerization-pericyclic ring-closure-intramolecular Diels-Alder cycloaddition.
Authors of publication	Hayashi, Ryuji; Feltenberger, John B.; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1152 - 1155
a	7.1436 ± 0.0015 Å
b	9.869 ± 0.002 Å
c	20.461 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1442.5 ± 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	0.0465
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1503411.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503411.cif
37283	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503411 via cif-deposit CGI script.	1503411.cif