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Information card for entry 2219345
Preview
| Coordinates | 2219345.cif |
|---|---|
| Structure factors | 2219345.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-(6,7-Dimethyl-3-methylsulfanyl-1-benzofuran-2-yl)acetic acid |
|---|---|
| Formula | C13 H14 O3 S |
| Calculated formula | C13 H14 O3 S |
| SMILES | S(c1c2ccc(c(c2oc1CC(=O)O)C)C)C |
| Title of publication | 2-(6,7-Dimethyl-3-methylsulfanyl-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 | 2008 |
| Journal volume | 64 |
| Journal issue | 9 |
| Pages of publication | o1688 |
| a | 18.05 ± 0.002 Å |
| b | 4.9422 ± 0.0005 Å |
| c | 13.885 ± 0.001 Å |
| α | 90° |
| β | 104.451 ± 0.002° |
| γ | 90° |
| Cell volume | 1199.4 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301804 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/21 Each referenced PubChem compound corresponds to the full crystal structure. |
2219345.cif 2219345.hkl |
| 201974 | 2017-10-13 | cif/2/ Marking COD entries in range 2/21 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2219345.cif 2219345.hkl |
| 181113 | 2016-04-03 | hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/93. |
2219345.cif 2219345.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2219345.cif 2219345.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2219345.cif 2219345.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. | 2219345.cif 2219345.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2219345.cif 2219345.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2219345.cif 2219345.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). |
2219345.cif 2219345.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. |
2219345.cif 2219345.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. |
2219345.cif 2219345.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. |
2219345.cif 2219345.hkl |
| 903 | 2009-11-23 | cif/ Setting svn:keywords property on those CIFs that did not have them. |
2219345.cif 2219345.hkl |
| 691 | 2009-05-03 | Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts. |
2219345.cif 2219345.hkl |
| 605 | 2009-03-27 | Adding CIFs from the Acta-Cryst-E-2008_09-12/ deposition. | 2219345.cif |
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Users of the data should acknowledge the original authors of the
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