Crystallography Open Database

Information card for entry 2223161

Preview

Coordinates	2223161.cif
Structure factors	2223161.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	2-(5-Methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
Formula	C12 H12 O4 S
Calculated formula	C12 H12 O4 S
SMILES	S(=O)(c1c2cc(ccc2oc1CC(=O)O)C)C
Title of publication	2-(5-Methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetic acid
Authors of publication	Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	9
Pages of publication	o2268
a	7.767 ± 0.001 Å
b	16.248 ± 0.002 Å
c	18.733 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2364.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.135
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	2223161.cif 2223161.hkl
181152	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 2/22/31.	2223161.cif 2223161.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2223161.cif 2223161.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2223161.cif 2223161.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.	2223161.cif 2223161.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2223161.cif 2223161.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2223161.cif 2223161.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).	2223161.cif 2223161.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.	2223161.cif 2223161.hkl
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.	2223161.cif 2223161.hkl
830	2009-10-12	hkl/ Adding Fobs data for the structures deposited from Acta-Cryst-C-2009_09/ and Acta-Cryst-E-2009_09/.	2223161.cif 2223161.hkl
828	2009-10-12	cod/cif/ Depositing structures from the Acta-Cryst-C-2009_09/, Acta-Cryst-E-2009_09/ and Chem-Comm-2009_01-38/ data.	2223161.cif