Crystallography Open Database

Information card for entry 4109766

Preview

Coordinates	4109766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 N2 O S2
Calculated formula	C16 H18 N2 O S2
SMILES	S1[C@]2(SCCN2C(=O)C[C@@H]1C)c1c2ccccc2n(c1)C.S1[C@@]2(SCCN2C(=O)C[C@H]1C)c1c2ccccc2n(c1)C
Title of publication	Enantioselective Friedel-Crafts Alkylations Catalyzed by Bis(oxazolinyl)pyridine-Scandium(III) Triflate Complexes
Authors of publication	David A. Evans; Keith R. Fandrick; Hyun-Ji Song; Karl A. Scheidt; Risheng Xu
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10029 - 10041
a	25.696 ± 0.006 Å
b	13.639 ± 0.003 Å
c	8.651 ± 0.002 Å
α	90°
β	95.556 ± 0.005°
γ	90°
Cell volume	3017.7 ± 1.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1336
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.232
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
178843 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97.	4109766.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109766.cif
58544	2012-05-29	cif/ Adding structures of 4109766 via cif-deposit CGI script.	4109766.cif