Crystallography Open Database

Information card for entry 2224878

Preview

Coordinates	2224878.cif
Structure factors	2224878.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Common name	.0403
Chemical name	Ethyl 2-(3-acetyl-6-methyl-2-oxo-2<i>H</i>-pyran-4-yloxy)acetate
Formula	C12 H14 O6
Calculated formula	C12 H14 O6
SMILES	o1c(=O)c(c(cc1C)OCC(=O)OCC)C(=O)C
Title of publication	Ethyl 2-(3-acetyl-6-methyl-2-oxo-2<i>H</i>-pyran-4-yloxy)acetate
Authors of publication	Rabnawaz, Muhammad; Benson, Stacy D.; Khan, Burhan; Shah, Muhammad Raza
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	2
Pages of publication	o397
a	7.8258 ± 0.001 Å
b	8.2722 ± 0.0011 Å
c	10.0838 ± 0.0013 Å
α	77.374 ± 0.007°
β	77.759 ± 0.006°
γ	88.857 ± 0.007°
Cell volume	622.28 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0635
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2224878.cif 2224878.hkl
201978	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2224878.cif 2224878.hkl
181169	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/48.	2224878.cif 2224878.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2224878.cif 2224878.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2224878.cif 2224878.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.	2224878.cif 2224878.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2224878.cif 2224878.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).	2224878.cif 2224878.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.	2224878.cif 2224878.hkl
1024	2010-03-05	hkl/2/ Depositing Fobs data for the coordinates from the IUCr 2010 February publications' deposition.	2224878.cif 2224878.hkl
1021	2010-03-05	cif/2/ Adding CIFs after IUCr 2010 February data processing.	2224878.cif