Crystallography Open Database

Information card for entry 8101558

Preview

Coordinates	8101558.cif
External links	ChemSpider; PubChem

Structure parameters

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 F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101558.cif
202018	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