Crystallography Open Database

Information card for entry 7155386

Preview

Coordinates	7155386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 F3 O4
Calculated formula	C22 H23 F3 O4
SMILES	FC(F)(F)[C@]1(O[C@@H](CC(=O)OC)C[C@H](O1)CCc1ccccc1)c1ccccc1.FC(F)(F)[C@@]1(O[C@H](CC(=O)OC)C[C@@H](O1)CCc1ccccc1)c1ccccc1
Title of publication	Diastereoselective synthesis of trifluoromethylated 1,3-dioxanes by intramolecular oxa-Michael reaction.
Authors of publication	Becerra-Figueroa, Liliana; Brun, Elodie; Mathieson, Michael; Farrugia, Louis J.; Wilson, Claire; Prunet, Joëlle; Gamba-Sánchez, Diego
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	2
Pages of publication	301 - 305
a	8.8528 ± 0.0007 Å
b	10.3504 ± 0.0008 Å
c	14.1556 ± 0.0011 Å
α	91.588 ± 0.005°
β	107.369 ± 0.004°
γ	115.303 ± 0.013°
Cell volume	1100.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
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
191725 (current)	2017-02-04	cif/ Updating files of 7155386, 7155387 Original log message: Adding full bibliography for 7155386--7155387.cif.	7155386.cif
188659	2016-11-24	cif/ Adding structures of 7155386, 7155387 via cif-deposit CGI script.	7155386.cif