Crystallography Open Database

Information card for entry 1503806

Preview

Coordinates	1503806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O2
Calculated formula	C21 H21 N O2
SMILES	[nH]1c2ccc(OC)cc2c2c1[C@@H](c1ccccc1)CC(=O)C[C@H]2C
Title of publication	Stereoselective double Friedel-Crafts alkylation of indoles with divinyl ketones.
Authors of publication	Silvanus, Andrew C.; Heffernan, Stephen J.; Liptrot, David J.; Kociok-Köhn, Gabriele; Andrews, Benjamin I.; Carbery, David R.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	1175 - 1178
a	9.6622 ± 0.0003 Å
b	10.4643 ± 0.0003 Å
c	15.9542 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1613.1 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1503806.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503806.cif
39096	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503806 via cif-deposit CGI script.	1503806.cif