Crystallography Open Database

Information card for entry 7155975

Preview

Coordinates	7155975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H20 F3 N O2 S
Calculated formula	C11 H20 F3 N O2 S
SMILES	S(=O)(N[C@](C(F)(F)F)(C)[C@@H](CO)C=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	11.039 ± 0.005 Å
b	12.316 ± 0.005 Å
c	21.359 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	2903.9 ± 1.9 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	101 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7155975.cif
203101	2017-11-11	cif/ Adding structures of 7155971, 7155972, 7155973, 7155974, 7155975, 7155976 via cif-deposit CGI script.	7155975.cif