Crystallography Open Database

Information card for entry 2100519

Preview

Coordinates	2100519.cif
Structure factors	2100519.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	(S)-4-(-)-oxo-2-azetidinonecarboxilyc acid
Formula	C4 H5 N O3
Calculated formula	C4 H5 N O3
SMILES	O=C1C[C@H](N1)C(=O)O
Title of publication	Structures of (<i>S</i>)-({-})-4-oxo-2-azetidinecarboxylic acid and 3-azetidinecarboxylic acid from powder synchrotron diffraction data
Authors of publication	Asiloé J. Mora; Michella Brunelli; Andrew N. Fitch; Jonathan Wright; Maria E. Báez; Francisco López-Carrasquero
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	606 - 611
a	8.94684 ± 0.00002 Å
b	7.66956 ± 0.00002 Å
c	7.27555 ± 0.00002 Å
α	90°
β	90°
γ	90°
Cell volume	499.236 ± 0.002 Å³
Cell temperature	295 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Goodness-of-fit parameter for all reflections	2.81
Diffraction radiation wavelength	0.84933 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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.	2100519.cif 2100519.hkl
180873	2016-04-02	hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/05.	2100519.cif 2100519.hkl
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.	2100519.cif 2100519.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100519.cif 2100519.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2100519.cif 2100519.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100519.cif 2100519.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100519.cif 2100519.hkl
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).	2100519.cif 2100519.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2100519.cif 2100519.hkl
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.	2100519.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.	2100519.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.	2100519.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2100519.cif
156	2008-02-24	Depositing the processed CIF files from the Acta-Cryst-B-2006/ issues 3-6.	2100519.cif