Crystallography Open Database

Information card for entry 2102546

Preview

Coordinates	2102546.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	ortho-ethoxy-trans-cinnamic acid and 2,2'-diethoxy alpha-truxillic acid
Chemical name	(E)-3-(2-Ethoxyphenyl)propenoic acid and trans-2,4-bis(2-ethoxyphenyl)-trans-1,3-cyclobutane-dicarboxylic acid
Formula	C11 H12 O3
Calculated formula	C11 H12 O3
SMILES	CCOc1ccccc1/C=C/C(=O)O
Title of publication	Photodimerization of the α'-polymorph of <i>ortho</i>-ethoxy-<i>trans</i>-cinnamic acid in the solid state. I. Monitoring the reaction at 293K
Authors of publication	Fernandes, Manuel A.; Levendis, D. C.
Journal of publication	Acta Crystallographica Section B
Year of publication	2004
Journal volume	60
Journal issue	3
Pages of publication	315 - 324
a	8.6164 ± 0.001 Å
b	10.8765 ± 0.0014 Å
c	17.292 ± 0.002 Å
α	93.157 ± 0.002°
β	92.001 ± 0.002°
γ	112.657 ± 0.003°
Cell volume	1490.4 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1136
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2102546.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2102546.cif
127926	2014-11-27	cif/2 Fixing Z values and formulae for several entries	2102546.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102546.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102546.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102546.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2102546.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2102546.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2102546.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2102546.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102546.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2102546.cif