Crystallography Open Database

Information card for entry 2223597

Preview

Coordinates	2223597.cif
Structure factors	2223597.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	2-(3-Ethylsulfanyl-5-fluoro-1-benzofuran-2-yl)acetic acid
Formula	C12 H11 F O3 S
Calculated formula	C12 H11 F O3 S
SMILES	S(c1c2cc(F)ccc2oc1CC(=O)O)CC
Title of publication	2-(3-Ethylsulfanyl-5-fluoro-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	10
Pages of publication	o2482
a	10.6009 ± 0.0009 Å
b	8.3319 ± 0.0007 Å
c	13.395 ± 0.001 Å
α	90°
β	96.138 ± 0.001°
γ	90°
Cell volume	1176.34 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.109
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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.	2223597.cif 2223597.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.	2223597.cif 2223597.hkl
181156	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 2/22/35.	2223597.cif 2223597.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.	2223597.cif 2223597.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2223597.cif 2223597.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.	2223597.cif 2223597.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2223597.cif 2223597.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2223597.cif 2223597.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).	2223597.cif 2223597.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.	2223597.cif 2223597.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.	2223597.cif 2223597.hkl
840	2009-11-11	hkl/ Adding FOBS data for the latest COD deposition.	2223597.cif 2223597.hkl
838	2009-11-11	cif/2/ Adding files from data processed in Acta-Cryst-B-2009_05/, Acta-Cryst-C-2009_10/, Acta-Cryst-E-2009_10/ and J-Appl-Cryst-2009_05/.	2223597.cif