Crystallography Open Database

Information card for entry 7203937

7203936 << 7203937 >> 7203938

Preview

Coordinates	7203937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O3 S2
Calculated formula	C12 H14 O3 S2
SMILES	[C@@H]12CC(C)(C[C@@H]1S2=O)S(=O)(=O)c1ccccc1.[C@H]12CC(C)(C[C@H]1S2=O)S(=O)(=O)c1ccccc1
Title of publication	Concerning the synthesis and enantioselective rearrangements of episulfoxides
Authors of publication	Blake, Alexander J.; Cooke, Paul A.; Kendall, Jackie D.; Simpkins, Nigel S.; Westaway, Susan M.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2000
Journal issue	2
Pages of publication	153
a	6.2928 ± 0.0009 Å
b	19.505 ± 0.003 Å
c	10.367 ± 0.002 Å
α	90°
β	96.581 ± 0.014°
γ	90°
Cell volume	1264.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0625
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for all reflections	0.1104
Weighted residual factors for significantly intense reflections	0.0969
Goodness-of-fit parameter for all reflections	1.16
Goodness-of-fit parameter for significantly intense reflections	1.148
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180370 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/39.	7203937.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7203937.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7203937.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7203937.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203937.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' ) &	7203937.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203937.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7203937.cif