Crystallography Open Database

Information card for entry 1503796

Preview

Coordinates	1503796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 O5
Calculated formula	C22 H22 O5
SMILES	c12ccccc1c1CC3=C(CC(=Cc1o2)C)CC(C3)(C(=O)OC)C(=O)OC
Title of publication	6Pi e- versus 8pi e- electrocyclization of 1-aryl- and heteroaryl-substituted (1Z,3Z)-1,3,5-hexatrienes: a matter of aromaticity.
Authors of publication	García-Rubín, Silvia; Varela, Jesús A; Castedo, Luis; Saá, Carlos
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	4
Pages of publication	983 - 986
a	7.6317 ± 0.0004 Å
b	9.9884 ± 0.0006 Å
c	12.0719 ± 0.0006 Å
α	97.369 ± 0.003°
β	93.452 ± 0.003°
γ	93.91 ± 0.003°
Cell volume	908.28 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 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.	1503796.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503796.cif
39086	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503796 via cif-deposit CGI script.	1503796.cif