Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2008838
Preview
| Coordinates | 2008838.cif |
|---|---|
| Structure factors | 2008838.hkl |
| Original IUCr paper | HTML |
| Chemical name | d,l-2,4-bis(2',6'dimethylphenylthio)-3-pentanone |
|---|---|
| Formula | C21 H26 O S2 |
| Calculated formula | C21 H26 O S2 |
| SMILES | S([C@@H](C(=O)[C@H](Sc1c(cccc1C)C)C)C)c1c(cccc1C)C.S([C@H](C(=O)[C@@H](Sc1c(cccc1C)C)C)C)c1c(cccc1C)C |
| Title of publication | <i>dl</i>-2,4-Bis(phenylthio)pentan-3-one and <i>dl</i>-2,4-bis(2,6-dimethylphenylthio)pentan-3-one at 173K |
| Authors of publication | Crundwell, Guy; Kessler, Jacqueline; Kaller, Matt; McCoy, Mike; Bayne, Christopher; Hardinger, Steven A.; Kantardjieff, Katherine |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 8 |
| Pages of publication | IUC9900088 |
| a | 8.351 ± 0.0013 Å |
| b | 14.027 ± 0.002 Å |
| c | 16.201 ± 0.003 Å |
| α | 90° |
| β | 90 ± 0.003° |
| γ | 90° |
| Cell volume | 1897.8 ± 0.5 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180767 (current) | 2016-04-02 | cif/2/00/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/00/88. |
2008838.cif 2008838.hkl |
| 176759 | 2016-02-19 | cif/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/00. |
2008838.cif 2008838.hkl |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2008838.cif 2008838.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. | 2008838.cif 2008838.hkl |
| 32112 | 2012-02-03 | cif/: committing an update of 45+ thous files, with information appended from the originals. | 2008838.cif 2008838.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2008838.cif 2008838.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). |
2008838.cif 2008838.hkl |
| 26025 | 2011-09-16 | hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data. |
2008838.cif 2008838.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. |
2008838.cif |
| 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. |
2008838.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2008838.cif |
| 481 | 2008-11-20 | Changing volume number in numerous Acta Cryst. C published CIFs from 'C[0-9]?[0-9]' into '[0-9]?[0-9]'. This makes the COD CIF collection more uniform, and also helps the deposition scripts to spot potential duplicates more accurately. The command for this transformation was: for i in 2/*.cif; \ do ( \ if grep -q '_journal_volume *C' $i && \ grep -q '_journal_name_full .*Acta *Cryst' $i; \ then \ echo === $i ===; \ perl -i -pe 's/_journal_volume *C/_journal_volume /' $i; \ perl -i -pe \ "s/_journal_name_full .*/_journal_name_full 'Acta Crystallographica Section C'/" $i ; \ fi \ ) done |
2008838.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2008838.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2008838.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2008838.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2008838.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.