Crystallography Open Database

Information card for entry 4111336

Preview

Coordinates	4111336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.33 H15 N1.67 O5
Calculated formula	C17 H19 N O
SMILES	n12[C@@H](C[C@H]3CCCC=C3c1c(c1ccccc21)C)O.n12[C@H](C[C@@H]3CCCC=C3c1c(c1ccccc21)C)O
Title of publication	C-2/C-3 Annulation and C-2 Alkylation of Indoles with 2-Alkoxycyclopropanoate Esters
Authors of publication	Barbora Bajtos; Ming Yu; Hongda Zhao; Brian L. Pagenkopf
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9631 - 9634
a	27.3241 ± 0.0004 Å
b	13.5169 ± 0.0002 Å
c	24.5145 ± 0.0004 Å
α	90°
β	116.008 ± 0.0007°
γ	90°
Cell volume	8137.2 ± 0.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1368
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.269
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
178884 (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 4/11/13.	4111336.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111336.cif
60861	2012-06-18	cif/ Adding structures of 4111336 via cif-deposit CGI script.	4111336.cif