Crystallography Open Database

Information card for entry 4106338

Preview

Coordinates	4106338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 F3 N2 O2
Calculated formula	C21 H23 F3 N2 O2
SMILES	c12cc(ccc1nccc2[C@@](C(F)(F)F)([C@@H]1C[C@H]2[C@H](CN1CC2)C=C)O)OC.c12cc(ccc1nccc2[C@](C(F)(F)F)([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)O)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	12.44 ± 0.01 Å
b	12.594 ± 0.01 Å
c	12.697 ± 0.01 Å
α	90°
β	100.954 ± 0.014°
γ	90°
Cell volume	1953 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1818
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	0.705
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.	4106338.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106338.cif
53138	2012-04-18	cif/ Adding structures of 4106338 via cif-deposit CGI script.	4106338.cif