Crystallography Open Database

Information card for entry 7155387

Preview

Coordinates	7155387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 F3 N O5
Calculated formula	C23 H24 F3 N O5
SMILES	FC(F)(F)[C@@]1(O[C@@H](C[C@@H](O1)CCc1ccccc1)[C@@H](NC=O)C(=O)OC)c1ccccc1.FC(F)(F)[C@]1(O[C@H](C[C@H](O1)CCc1ccccc1)[C@H](NC=O)C(=O)OC)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	8.898 ± 0.003 Å
b	26.042 ± 0.007 Å
c	9.427 ± 0.002 Å
α	90°
β	91.704 ± 0.006°
γ	90°
Cell volume	2183.5 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1229
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1768
Weighted residual factors for all reflections included in the refinement	0.1978
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7155387.cif
188659	2016-11-24	cif/ Adding structures of 7155386, 7155387 via cif-deposit CGI script.	7155387.cif