Crystallography Open Database

Information card for entry 2223044

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Structure parameters

Chemical name	Ethyl 2-(2,6-difluorobenzyloxy)-4-(4,6-dimethoxypyrimidin-2-yl)quinoline-3- carboxylate
Formula	C25 H21 F2 N3 O5
Calculated formula	C25 H21 F2 N3 O5
SMILES	c12ccccc1c(c(c(n2)OCc1c(cccc1F)F)C(=O)OCC)c1nc(cc(n1)OC)OC
Title of publication	Ethyl 2-(2,6-difluorobenzyloxy)-4-(4,6-dimethoxypyrimidin-2-yl)quinoline-3-carboxylate
Authors of publication	Li, Yuan-xiang
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	9
Pages of publication	o2101
a	9.6623 ± 0.0006 Å
b	10.7044 ± 0.0006 Å
c	11.3856 ± 0.0007 Å
α	84.466 ± 0.001°
β	82.251 ± 0.002°
γ	81.394 ± 0.001°
Cell volume	1150.21 ± 0.12 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.0699
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.155
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mokα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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