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Information card for entry 2007992
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| Coordinates | 2007992.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C19 H32 O5 S |
|---|---|
| Calculated formula | C19 H32 O5 S |
| SMILES | S(=O)([C@@]1([C@H](C=C2O[C@@H]3OC(O[C@@H]3[C@H]2C1)(C)C)C)[C@H](O)CCCCC)C |
| Title of publication | 1-(5-Methanesulfinyl-2,2,6-trimethyl-3a,3b,4,5,6,8a-hexahydro-1, 3,8-trioxacyclopenta[a]inden-5-yl)hexan-1-ol |
| Authors of publication | S. Yonezawa; M. Leblanc; A. Guesdon; C. Alexandre |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Pages of publication | 1986 - 1987 |
| a | 7.15 ± 0.002 Å |
| b | 10.284 ± 0.002 Å |
| c | 27.726 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2038.8 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.108 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301791 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/00 Each referenced PubChem compound corresponds to the full crystal structure. |
2007992.cif |
| 201955 | 2017-10-13 | cif/2/ Marking COD entries in range 2/00 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2007992.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2007992.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2007992.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. |
2007992.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 |
2007992.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/' |
2007992.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2007992.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. |
2007992.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) |
2007992.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.