Crystallography Open Database

Information card for entry 1503092

Preview

Coordinates	1503092.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 F3 N O2 S
Calculated formula	C26 H22 F3 N O2 S
SMILES	S(c1ccc(cc1)C)C(=C(\C(=N/c1ccccc1)C(F)(F)F)/C(=O)OCC)/c1ccccc1
Title of publication	Pd-catalyzed regioselective iminothiolation of alkynes: a remarkable effect of the CF3 group of iminosulfides.
Authors of publication	Minami, Yasunori; Kuniyasu, Hitoshi; Sanagawa, Atsushi; Kambe, Nobuaki
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	17
Pages of publication	3744 - 3747
a	15.2284 ± 0.0007 Å
b	17.6487 ± 0.0008 Å
c	17.8733 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4803.7 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.1885
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1503092.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503092.cif
37004	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503092 via cif-deposit CGI script.	1503092.cif