Crystallography Open Database

Information card for entry 2203544

2203543 << 2203544 >> 2203545

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Coordinates	2203544.cif
Structure factors	2203544.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C11 H16 O4 S
Calculated formula	C11 H16 O4 S
SMILES	C1CC=C[C@H]2S(=O)(=O)C[C@@H](OC(=O)[C@@]12C)C.C1CC=C[C@@H]2S(=O)(=O)C[C@H](OC(=O)[C@]12C)C
Title of publication	(4a<i>SR</i>,7<i>RS</i>,9a<i>SR</i>)-7,9a-Dimethyl-5,5-dioxo-1,2,4a,6,7,9a-hexahydro-8-oxa-5λ^6^-thia-1,4-benzocyclohepten-9-one
Authors of publication	Zeller, Matthias; Hunter, Allen D.; Sampson, Paul; Chumachenko, Nataliya
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	5
Pages of publication	o729 - o730
a	10.0232 ± 0.001 Å
b	10.6255 ± 0.001 Å
c	11.6726 ± 0.0011 Å
α	90°
β	114.062 ± 0.002°
γ	90°
Cell volume	1135.13 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0367
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180955 (current)	2016-04-03	hkl/2/20/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20/35.	2203544.cif 2203544.hkl
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2203544.cif 2203544.hkl
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	2203544.cif 2203544.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2203544.cif 2203544.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.	2203544.cif 2203544.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2203544.cif 2203544.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2203544.cif 2203544.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).	2203544.cif 2203544.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2203544.cif 2203544.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.	2203544.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.	2203544.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.	2203544.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2203544.cif
101	2008-02-08	Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying.	2203544.cif
87	2008-02-04	Adding CIF files from ActaE2004-Issues-4-12/ (1465 files).	2203544.cif