Crystallography Open Database

Information card for entry 4106339

Preview

Coordinates	4106339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N2 O2
Calculated formula	C20 H22 N2 O2
SMILES	c12ccc(cc1c(ccn2)C(=O)[C@H]1C[C@H]2[C@H](CN1CC2)C=C)OC
Title of publication	Conformational Study of 9-Dehydro-9-Trifluoromethyl Cinchona Alkaloids via 19F NMR Spectroscopy: Emergence of Trifluoromethyl Moiety as a Conformational Stabilizer and a Probe
Authors of publication	G. K. Surya Prakash; Fang Wang; Chuanfa Ni; Jingguo Shen; Ralf Haiges; Andrei K. Yudin; Thomas Mathew; George A. Olah
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9992 - 9995
a	8.293 ± 0.002 Å
b	8.115 ± 0.002 Å
c	12.531 ± 0.003 Å
α	90°
β	95.021 ± 0.004°
γ	90°
Cell volume	840.1 ± 0.4 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1113
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106339.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106339.cif
53139	2012-04-18	cif/ Adding structures of 4106339 via cif-deposit CGI script.	4106339.cif