Crystallography Open Database

Information card for entry 1503421

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Structure parameters

Formula	C23 H20 O5 S2
Calculated formula	C23 H20 O5 S2
SMILES	S1(=O)(=O)Cc2ccccc2C(=O)c2c(CS(=O)(=O)Cc3ccc(C1)cc3)cccc2
Title of publication	An in-ketocyclophane.
Authors of publication	Qin, Qian; Mague, Joel T.; Pascal, Jr, Robert A
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	928 - 930
a	20.0117 ± 0.0015 Å
b	10.0091 ± 0.0009 Å
c	10.6634 ± 0.0009 Å
α	90°
β	115.921 ± 0.002°
γ	90°
Cell volume	1921 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503421.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503421.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503421.cif
37292	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503421 via cif-deposit CGI script.	1503421.cif