Crystallography Open Database

Information card for entry 7114768

Preview

Coordinates	7114768.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 3a
Chemical name	phenylmethyl 9-chloro-6-oxa-10b-hydropyridino[1,2-a]quinoline-5-carboxylate
Formula	C21 H14 Cl N O3
Calculated formula	C21 H14 Cl N O3
SMILES	Clc1cc2n3c(c(c(=O)c2cc1)C(=O)OCc1ccccc1)cccc3
Title of publication	Competitive intramolecular nucleophilic aromatic substitution: a new route to coumarins
Authors of publication	Alonso, Concepción; Olmstead, Marilyn M.; Nantz, Michael H.; Kurth, Mark J.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	7
Pages of publication	639
a	7.1272 ± 0.0009 Å
b	9.5407 ± 0.0012 Å
c	13.1738 ± 0.001 Å
α	77.273 ± 0.008°
β	79.502 ± 0.009°
γ	68.701 ± 0.01°
Cell volume	808.95 ± 0.17 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180261 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/47.	7114768.cif
118335	2014-06-29	cif/ Adding structures of 7114768 via cif-deposit CGI script.	7114768.cif