Crystallography Open Database

Information card for entry 1504477

Preview

Coordinates	1504477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 O S
Calculated formula	C27 H22 O S
SMILES	S(C(=C(\COc1ccccc1)c1ccccc1)\c1ccccc1)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	40.402 ± 0.001 Å
b	5.9938 ± 0.0002 Å
c	18.1842 ± 0.0006 Å
α	90°
β	111.421 ± 0.0009°
γ	90°
Cell volume	4099.3 ± 0.2 Å³
Cell temperature	273.2 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 significantly intense reflections	0.0342
Weighted residual factors for all reflections included in the refinement	0.0755
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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.	1504477.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504477.cif
42096	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504477 via cif-deposit CGI script.	1504477.cif