Crystallography Open Database

Information card for entry 2008185

2008184 << 2008185 >> 2008186

Preview

Coordinates	2008185.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	2-Propenoic Acid
Formula	C3 H4 O2
Calculated formula	C3 H4 O2
SMILES	OC(=O)C=C
Title of publication	Redetermination of 2-propenoic acid at 125K
Authors of publication	Boese, R.; Bläser, D.; Steller, I.; Latz, R.; Bäumen, A.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	2
Pages of publication	IUC9900006
a	9.952 ± 0.002 Å
b	11.767 ± 0.002 Å
c	6.206 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	726.8 ± 0.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	3
Space group number	72
Hermann-Mauguin space group symbol	I b a m
Hall space group symbol	-I 2 2c
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
301791 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/00 Each referenced PubChem compound corresponds to the full crystal structure.	2008185.cif
201955	2017-10-13	cif/2/ Marking COD entries in range 2/00 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2008185.cif
176759	2016-02-19	cif/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/00.	2008185.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2008185.cif
125986	2014-10-30	cif/2/00/81/ (saulius@kolibris) Redepositing 2008185.cif from the IUCr data (chemical name was added) and adding full bibliography.	2008185.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2008185.cif
19857	2011-05-30	cif/2 Fixing a few minor mistakes detected when building SMILES and updating SQL data.	2008185.cif
19856	2011-05-29	smi/2 Adding several SMILES with atoms in special positions. A few cifs also fixed for minor errors.	2008185.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.	2008185.cif
481	2008-11-20	Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/.cif; \ do ( \ if grep -q '_journal_volume C' $i && \ grep -q '_journal_name_full .Acta Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full ./_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done	2008185.cif
295	2008-03-20	25 CIFs fixed. One listed at data-problems.txt with spurious bibliography commented out.	2008185.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2008185.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2008185.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2008185.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2008185.cif