Crystallography Open Database

Information card for entry 1503873

Preview

Coordinates	1503873.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H19 I N2 O3
Calculated formula	C11 H19 I N2 O3
SMILES	[I-].N(C1=C(OCC)C(=O)C1=O)CC[N+](C)(C)C
Title of publication	Anion-π interactions in four-membered rings
Authors of publication	Estarellas, Carolina; Rotger, M. Carmen; Capó, Magdalena; Quiñonero, David; Frontera, Antonio; Costa, Antoni; Deyà, Pere M.
Journal of publication	Organic Letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1987 - 1990
a	7.382 ± 0.0013 Å
b	12.748 ± 0.002 Å
c	15.264 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1436.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0255
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0497
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
218666 (current)	2019-09-21	cif/1/ Updated bibliographic information in entries 1503873-1503874, 1513321.	1503873.cif
176729	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.	1503873.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503873.cif
39161	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503873 via cif-deposit CGI script.	1503873.cif