Crystallography Open Database

Information card for entry 1503942

Preview

Coordinates	1503942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O2
Calculated formula	C16 H19 N O2
SMILES	O(C1(CCc2n(c3ccccc3c2C1)C)C)C(=O)C
Title of publication	Novel palladium-catalyzed acyloxylation/cyclization of 2-(3'-alkenyl)indoles.
Authors of publication	Han, Xiuling; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2381 - 2384
a	5.841 ± 0.0007 Å
b	10.3833 ± 0.0013 Å
c	12.1823 ± 0.0015 Å
α	68.924 ± 0.002°
β	77.652 ± 0.002°
γ	84.613 ± 0.002°
Cell volume	673.35 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1461
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	1503942.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503942.cif
39201	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503942 via cif-deposit CGI script.	1503942.cif