Crystallography Open Database

Information card for entry 4022387

Preview

Coordinates	4022387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl O5 S
Calculated formula	C18 H17 Cl0.999 O4.996 S
SMILES	[S+]1(c2ccccc2Oc2ccccc12)C1=CCCCC1.Cl(=O)(=O)(=O)[O-]
Title of publication	Adducts of Phenoxathiin and Thianthrene Cation Radicals with Alkenes and Cycloalkenes
Authors of publication	Henry J. Shine; Bingjun Zhao; Ding-Quan Qian; John N. Marx; Ilse Y. Guzmán-Jiménez; John H. Thurston; T. Ould-Ely; Kenton H. Whitmire
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	8910 - 8917
a	8.525 ± 0.0017 Å
b	9.498 ± 0.0019 Å
c	10.89 ± 0.002 Å
α	100.57 ± 0.03°
β	90.37 ± 0.03°
γ	95.32 ± 0.03°
Cell volume	862.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.1194
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.2101
Weighted residual factors for all reflections included in the refinement	0.2331
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178401 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/23.	4022387.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4022387.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4022387.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' ) &	4022387.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.	4022387.cif
430	2008-07-18	Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition.	4022387.cif