Crystallography Open Database

Information card for entry 4131825

Preview

Coordinates	4131825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 F N O4
Calculated formula	C23 H22 F N O4
SMILES	Fc1ccc([C@H](NC(=O)OCc2ccccc2)[C@@]23OC(=O)C=C2CCCC3)cc1
Title of publication	Zn-ProPhenol Catalyzed Enantio- and Diastereoselective Direct Vinylogous Mannich Reactions between α,β- and β,γ-Butenolides and Aldimines.
Authors of publication	Trost, Barry M.; Gnanamani, Elumalai; Tracy, Jacob S.; Kalnmals, Christopher A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	50
Pages of publication	18198 - 18201
a	7.0224 ± 0.0002 Å
b	11.4699 ± 0.0004 Å
c	24.6868 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1988.43 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0258
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0681
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241960 (current)	2019-11-25	cif/ Adding structures of 4131825 via cif-deposit CGI script.	4131825.cif