Crystallography Open Database

Information card for entry 7155972

Preview

Coordinates	7155972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 F3 N O3 S
Calculated formula	C12 H22 F3 N O3 S
SMILES	S(=O)(N[C@]([C@@H](C(=O)OC)CC)(C(F)(F)F)C)C(C)(C)C
Title of publication	α-Trifluoromethylated tertiary homoallylic amines: diastereoselective synthesis and conversion into β-aminoesters, γ- and δ-aminoalcohols, azetidines and pyrrolidines
Authors of publication	Grellepois, Fabienne; Ben Jamaa, Abdelkhalek; Saraiva Rosa, Nathalie
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2017
a	7.535 ± 0.005 Å
b	10.972 ± 0.005 Å
c	9.93 ± 0.005 Å
α	90 ± 0.005°
β	99.961 ± 0.005°
γ	90 ± 0.005°
Cell volume	808.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203101 (current)	2017-11-11	cif/ Adding structures of 7155971, 7155972, 7155973, 7155974, 7155975, 7155976 via cif-deposit CGI script.	7155972.cif