Crystallography Open Database

Information card for entry 2212329

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Structure parameters

Chemical name	2-Aminoquinolin-8-yl 3,5-difluorobenzenesulfonate
Formula	C15 H10 F2 N2 O3 S
Calculated formula	C15 H10 F2 N2 O3 S
SMILES	c1(cccc2ccc(nc12)N)OS(=O)(=O)c1cc(cc(c1)F)F
Title of publication	2-Aminoquinolin-8-yl 3,5-difluorobenzenesulfonate
Authors of publication	Silva, Luiz Everson da; Foro, Sabine; Schmidt, Boris
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	2
Pages of publication	o829 - o830
a	7.7926 ± 0.0007 Å
b	9.253 ± 0.001 Å
c	9.795 ± 0.001 Å
α	90.233 ± 0.009°
β	96.787 ± 0.008°
γ	92.516 ± 0.008°
Cell volume	700.61 ± 0.12 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0766
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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