Crystallography Open Database

Information card for entry 1503980

Preview

Coordinates	1503980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 Cl N O6
Calculated formula	C17 H18 Cl N O6
SMILES	Clc1cc2[C@]3(OC(=O)[C@@H](Nc2cc1)C3(C(=O)OCC)C(=O)OCC)C.Clc1cc2[C@@]3(OC(=O)[C@H](Nc2cc1)C3(C(=O)OCC)C(=O)OCC)C
Title of publication	Zinc-catalyzed reactions of ethenetricarboxylates with 2-(trimethylsilylethynyl)anilines leading to bridged quinoline derivatives.
Authors of publication	Yamazaki, Shoko; Morikawa, Satoshi; Miyazaki, Kazuya; Takebayashi, Masachika; Yamamoto, Yuko; Morimoto, Tsumoru; Kakiuchi, Kiyomi; Mikata, Yuji
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	13
Pages of publication	2796 - 2799
a	11.5118 ± 0.0008 Å
b	8.8192 ± 0.0006 Å
c	17.5093 ± 0.0014 Å
α	90°
β	105.927 ± 0.003°
γ	90°
Cell volume	1709.4 ± 0.2 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503980.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503980.cif
39237	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503980 via cif-deposit CGI script.	1503980.cif