Crystallography Open Database

Information card for entry 7155567

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Structure parameters

Formula	C22 H22 F3 N O6 S
Calculated formula	C22 H22 F3 N O6 S
SMILES	S(=O)(=O)(N/C(=C/[C@H](C(F)(F)F)C(C(=O)OC)C(=O)OC)c1ccccc1)c1ccc(cc1)C
Title of publication	Copper-Catalysed Enantioselective Michael Addition of Malonic Esters to β-Trifluoromethyl-α,β-Unsaturated Imines
Authors of publication	Espinosa, Miguel; Herrera, Jorge; Blay, Gonzalo; Cardona, Luz; Muñoz, M Carmen; Pedro, Jose R.
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.68066 ± 0.00015 Å
b	12.6194 ± 0.0002 Å
c	18.5137 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2261.71 ± 0.07 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.0565
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
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.	7155567.cif
195258	2017-04-07	cif/ Adding structures of 7155566, 7155567 via cif-deposit CGI script.	7155567.cif