Crystallography Open Database

Information card for entry 7155976

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Structure parameters

Formula	C16 H24 F3 N O2 S
Calculated formula	C16 H24 F3 N O2 S
SMILES	S(=O)(N[C@@]([C@H](CCO)c1ccccc1)(C)C(F)(F)F)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	9.212 ± 0.005 Å
b	9.456 ± 0.005 Å
c	10.583 ± 0.005 Å
α	90 ± 0.005°
β	112.258 ± 0.005°
γ	90 ± 0.005°
Cell volume	853.2 ± 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	0.0206
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155976.cif
203101	2017-11-11	cif/ Adding structures of 7155971, 7155972, 7155973, 7155974, 7155975, 7155976 via cif-deposit CGI script.	7155976.cif