Crystallography Open Database

Information card for entry 2242750

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Structure parameters

Chemical name	2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium trichloroacetate
Formula	C19 H17 Cl3 F6 N2 O3
Calculated formula	C19 H17 Cl3 F6 N2 O3
SMILES	FC(F)(F)c1nc2c(c(c1)[C@H](O)[C@@H]1[NH2+]CCCC1)cccc2C(F)(F)F.ClC(Cl)(Cl)C(=O)[O-].FC(F)(F)c1nc2c(c(c1)[C@@H](O)[C@H]1[NH2+]CCCC1)cccc2C(F)(F)F.ClC(Cl)(Cl)C(=O)[O-]
Title of publication	2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium trichloroacetate: crystal structure and Hirshfeld surface analysis
Authors of publication	Wardell, James L.; Jotani, Mukesh M.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1851 - 1856
a	6.8087 ± 0.0002 Å
b	11.8568 ± 0.0005 Å
c	15.2562 ± 0.0006 Å
α	67.473 ± 0.002°
β	81.663 ± 0.002°
γ	89.824 ± 0.003°
Cell volume	1123.77 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0672
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
212136 (current)	2018-11-23	cif/ hkl/ Adding structures of 2242750 via cif-deposit CGI script.	2242750.cif 2242750.hkl