Crystallography Open Database

Information card for entry 7151377

Preview

Coordinates	7151377.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	2-hydroxy-6-(4-methoxybencyliden)-2-(1-(4- methoxyphenyl)ethyl)cyclohexanone
Chemical name	2-hydroxy-6-(4-methoxybencyliden)-2-[1-(4-methoxyphenyl)ethyl]cyclohexanone
Formula	C23 H26 O4
Calculated formula	C23 H26 O4
SMILES	O=C1[C@@](O)(CCC/C1=C\c1ccc(OC)cc1)[C@@H](C)c1ccc(OC)cc1.O=C1[C@](O)(CCC/C1=C\c1ccc(OC)cc1)[C@H](C)c1ccc(OC)cc1
Title of publication	1,3-Bis(diarylmethylidene)-2-methylidenecyclohexanes in cycloaddition and cyclodimerization reactions. The role of stereoelectronic factors
Authors of publication	Klimova, Elena I.; García, Marcos Martínez; Klimova, Tatiana; Ortega, S. Hernandez; Bakinovsky, Leon V.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	7
Pages of publication	1210
a	12.915 ± 0.002 Å
b	5.694 ± 0.001 Å
c	27.08 ± 0.003 Å
α	90°
β	98.69°
γ	90°
Cell volume	1968.5 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7151377.cif
180299	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 7/15/13.	7151377.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7151377.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151377.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151377.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.	7151377.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7151377.cif