Crystallography Open Database

Information card for entry 2300125

Preview

Coordinates	2300125.cif
Structure factors	2300125.hkl
Original paper (by DOI)	HTML

Structure parameters

Common name	sulindac
Chemical name	2-[6-fluoro-2-methyl-3- [(4-methylsulfinylphenyl)methylidene]inden-1-yl]- acetic acid
Formula	C20 H17 F O3 S
Calculated formula	C20 H17 F O3 S
SMILES	O=S(c1ccc(/C=C2\C(=C(c3cc(ccc23)F)CC(=O)O)C)cc1)C
Title of publication	A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities
Authors of publication	Llinàs, Antonio; Box, Karl J.; Burley, Jonathan C.; Glen, Robert C.; Goodman, Jonathan M.
Journal of publication	Journal of Applied Crystallography
Year of publication	2007
Journal volume	40
Journal issue	2
Pages of publication	379 - 381
a	12.68581 ± 0.00034 Å
b	8.18939 ± 0.0002 Å
c	17.7934 ± 0.0005 Å
α	90°
β	106.011 ± 0.0029°
γ	90°
Cell volume	1776.83 ± 0.09 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
RFsqd	0.0749
Goodness-of-fit parameter for all reflections	1.67
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.78892 Å
Diffraction radiation type	CoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181326 (current)	2016-04-03	hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30.	2300125.cif 2300125.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300125.cif 2300125.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2300125.cif 2300125.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.	2300125.cif 2300125.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2300125.cif 2300125.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2300125.cif 2300125.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).	2300125.cif 2300125.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.	2300125.cif 2300125.hkl
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.	2300125.cif 2300125.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.	2300125.cif 2300125.hkl
819	2009-09-11	hkl/ Adding Fobs data from the recent IUCr structure depositions.	2300125.cif 2300125.hkl
684	2009-04-25	Depositing data from the J. Appl. Cryst. from the year 2005 issue 03 -- 06 to the year 2008.	2300125.cif