Crystallography Open Database

Information card for entry 4023202

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Structure parameters

Formula	C15 H18 O3 S2
Calculated formula	C15 H18 O3 S2
SMILES	S1(=O)(=O)[C@@H]2[C@@H]3SC=C[C@@]43[C@@]2(C=C1)C(C(=O)C4(C)C)(C)C.S1(=O)(=O)[C@H]2[C@H]3SC=C[C@]43[C@]2(C=C1)C(C(=O)C4(C)C)(C)C
Title of publication	Unexpected Solid-State Photochemistry of an α-Thiophenyl-α'-Thiophenyl-S,S-dioxo-Substituted Ketone
Authors of publication	Marino J. E. Resendiz; Jennifer Taing; Saeed I. Khan; Miguel A. García-Garibay
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	638 - 643
a	8.253 ± 0.003 Å
b	13.319 ± 0.005 Å
c	13.795 ± 0.005 Å
α	90°
β	91.666 ± 0.006°
γ	90°
Cell volume	1515.7 ± 1 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	0.1491
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1702
Weighted residual factors for all reflections included in the refinement	0.2176
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4023202.cif
178411	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 4/02/32.	4023202.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023202.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023202.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.	4023202.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.	4023202.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023202.cif