Crystallography Open Database

Information card for entry 7241185

Preview

Coordinates	7241185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 Cl F N O8
Calculated formula	C19 H15 Cl F N O8
SMILES	Cl(=O)(=O)(=O)[O-].Fc1cc(C(=O)c2c[n+]3c(c(C(=O)OCC)c2)cccc3)c(O)cc1
Title of publication	An environmentally benign cascade reaction of chromone-3-carboxaldehydes with ethyl 2-(pyridine-2-yl)acetate derivatives for highly site-selective synthesis of quinolizines and quinolizinium salts in water
Authors of publication	Chen, Li; Huang, Rong; Li, Kun; Yun, Xing-Han; Yang, Chang-Long; Yan, Sheng-Jiao
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	20
Pages of publication	6943 - 6953
a	8.1097 ± 0.0012 Å
b	14.367 ± 0.0019 Å
c	16.622 ± 0.002 Å
α	90°
β	98.194 ± 0.002°
γ	90°
Cell volume	1916.9 ± 0.4 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
258879 (current)	2020-11-06	cif/ Updating files of 7241185 Original log message: Adding full bibliography for 7241185.cif.	7241185.cif
255913	2020-09-05	cif/ Adding structures of 7241185 via cif-deposit CGI script.	7241185.cif