Crystallography Open Database

Information card for entry 1504475

Preview

Coordinates	1504475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 O2 S2
Calculated formula	C23 H20 O2 S2
SMILES	S(C(=C(Sc1ccccc1)\c1ccccc1)\C(=O)OCC)c1ccccc1
Title of publication	Platinum-catalyzed regio- and stereoselective arylthiolation of internal alkynes.
Authors of publication	Yamashita, Fumikazu; Kuniyasu, Hitoshi; Terao, Jun; Kambe, Nobuaki
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	1
Pages of publication	101 - 104
a	11.9035 ± 0.0003 Å
b	11.9236 ± 0.0003 Å
c	15.7207 ± 0.0004 Å
α	90°
β	113.647 ± 0.0007°
γ	90°
Cell volume	2043.93 ± 0.09 Å³
Cell temperature	273.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.422
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504475.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504475.cif
42094	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504475 via cif-deposit CGI script.	1504475.cif