Crystallography Open Database

Information card for entry 1504713

Preview

Coordinates	1504713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 N2 O4 S
Calculated formula	C27 H26 N2 O4 S
SMILES	[C@H](c1ccccc1)([C@H](CCC)c1ccccc1)c1cccn1S(=O)(=O)c1ccc(cc1)N(=O)=O.[C@@H](c1ccccc1)([C@@H](CCC)c1ccccc1)c1cccn1S(=O)(=O)c1ccc(cc1)N(=O)=O
Title of publication	Diastereoselective Friedel-Crafts alkylation of indoles with chiral alpha-phenyl benzylic cations. Asymmetric synthesis of anti-1,1,2-triarylalkanes.
Authors of publication	Chung, John Y. L.; Mancheno, Danny; Dormer, Peter G.; Variankaval, Narayan; Ball, Richard G.; Tsou, Nancy N.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	3037 - 3040
a	9.5409 ± 0.0014 Å
b	11.5565 ± 0.0017 Å
c	12.0312 ± 0.0017 Å
α	64.324 ± 0.002°
β	81.666 ± 0.002°
γ	81.311 ± 0.002°
Cell volume	1177.1 ± 0.3 Å³
Cell temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
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.	1504713.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504713.cif
42307	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504713 via cif-deposit CGI script.	1504713.cif