Crystallography Open Database

Information card for entry 7150505

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Coordinates	7150505.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(+/-)-2,4-dichloro-cis-3a,4,7,7a-tetrahydro-cis-4,7-epithio- 1-benzothiophene-trans-1-syn-8-dioxide
Formula	C8 H6 Cl2 O2 S2
Calculated formula	C8 H6 Cl2 O2 S2
SMILES	ClC1=C[C@H]2[C@@H](S1=O)[C@@H]1S(=O)[C@@]2(Cl)C=C1.ClC1=C[C@@H]2[C@H](S1=O)[C@H]1S(=O)[C@]2(Cl)C=C1
Title of publication	Dioxygenase-catalysed oxidation of monosubstituted thiophenes: sulfoxidation versus dihydrodiol formation
Authors of publication	Boyd, Derek R.; Sharma, Narain D.; Gunaratne, Nimal; Haughey, Simon A.; Kennedy, Martina A.; Malone, John F.; Allen, Christopher C. R.; Dalton, Howard
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	6
Pages of publication	984
a	8.283 ± 0.003 Å
b	12.655 ± 0.004 Å
c	9.554 ± 0.002 Å
α	90°
β	90.09 ± 0.02°
γ	90°
Cell volume	1001.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0744
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1779
Weighted residual factors for all reflections included in the refinement	0.1817
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180291 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/05.	7150505.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150505.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150505.cif
11752	2011-02-18	cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script.	7150505.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7150505.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.	7150505.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.	7150505.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/'	7150505.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150505.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.	7150505.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)	7150505.cif