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Information card for entry 8101558
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| Coordinates | 8101558.cif |
|---|---|
| External links | ChemSpider |
| Formula | C5 H9 N O3 S |
|---|---|
| Calculated formula | C5 H9 N O3 S |
| SMILES | S(C(C(=O)OCC)=NO)C |
| Title of publication | Crystal structure of ethyl (Z)-2-hydroxyimino-2-(methylsulfanyl)acetate, C~5~H~9~SNO~3~ |
| Authors of publication | Cousson, Alain; Coustard, Jean-Marie |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 1999 |
| Journal volume | 214 |
| Journal issue | 4 |
| Pages of publication | 469 - 470 |
| a | 5.278 ± 0.003 Å |
| b | 8.235 ± 0.004 Å |
| c | 9.667 ± 0.002 Å |
| α | 95.26 ± 0.04° |
| β | 103.68 ± 0.04° |
| γ | 102.16 ± 0.04° |
| Cell volume | 394.7 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.065575 |
| Weighted residual factors for significantly intense reflections | 0.078575 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101558.cif |
| 191023 | 2017-01-27 | cif/8/10/ (antanas@echidna.ibt.lt) Adding the _chemical_formula_sum data item in entries 8100563, 8101558. |
8101558.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
8101558.cif |
| 102695 | 2014-02-22 | cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101558.cif |
| 100412 | 2014-02-06 | cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number. |
8101558.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101558.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
8101558.cif |
| 16262 | 2011-03-21 | cif/8/ Deleting unicode symbols near the numeric temperature values. |
8101558.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. |
8101558.cif |
| 67 | 2008-01-31 | 19 files corrected. |
8101558.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/' |
8101558.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
8101558.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. |
8101558.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) |
8101558.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.