Crystallography Open Database

Information card for entry 4114150

Preview

Coordinates	4114150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H19 F9 N3 O14 S3 Sc
Calculated formula	C28 H19 F9 N3 O14 S3 Sc
SMILES	[Sc]12([n]3c(cccc3C3O[C@H]4[C@H](c5ccccc5C4)[N]2=3)C2O[C@H]3[C@H](c4ccccc4C3)[N]1=2)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)(OS(=O)(=O)C(F)(F)F)[OH2].O.O
Title of publication	Enantioselective Indole Friedel-Crafts Alkylations Catalyzed by Bis(oxazolinyl)pyridine-Scandium(III) Triflate Complexes
Authors of publication	David A. Evans; Karl A. Scheidt; Keith R. Fandrick; Hon Wai Lam; Jimmy Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	10780 - 10781
a	32.314 ± 0.007 Å
b	11.193 ± 0.002 Å
c	11.312 ± 0.002 Å
α	90°
β	108.345 ± 0.006°
γ	90°
Cell volume	3883.5 ± 1.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.204
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114150.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114150.cif
67432	2012-09-25	cif/ Adding structures of 4114150 via cif-deposit CGI script.	4114150.cif