Crystallography Open Database

Information card for entry 7151034

Preview

Coordinates	7151034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O
Calculated formula	C18 H18 O
SMILES	c1ccccc1/C=C1\[C@@H](C)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O.c1ccccc1/C=C1\[C@H](C)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O
Title of publication	The conjugate addition‒Peterson olefination reaction for the preparation of cross-conjugated cyclopentenone, PPAR-γ ligands
Authors of publication	Iqbal, Mazhar; Duffy, Patricia; Evans, Paul; Cloughley, George; Allan, Bernard; Lledó, Agustí; Verdaguer, Xavier; Riera, Antoni
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	24
Pages of publication	4649 - 4661
a	8.8975 ± 0.0005 Å
b	12.1847 ± 0.0007 Å
c	24.8677 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	2696 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
180296 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/10.	7151034.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151034.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151034.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151034.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7151034.cif