Crystallography Open Database

Information card for entry 1503420

Preview

Coordinates	1503420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 O S2
Calculated formula	C23 H20 O S2
SMILES	S1Cc2ccccc2C(=O)c2ccccc2CSCc2ccc(cc2)C1
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	9.62 ± 0.003 Å
b	12.162 ± 0.003 Å
c	16.18 ± 0.004 Å
α	90°
β	100.708 ± 0.003°
γ	90°
Cell volume	1860.1 ± 0.9 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	0.0896
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
176729 (current)	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.	1503420.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503420.cif
37291	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503420 via cif-deposit CGI script.	1503420.cif