Crystallography Open Database

Information card for entry 1519946

1519945 << 1519946 >> 1519947

Preview

Coordinates	1519946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 F12 N2 O9
Calculated formula	C32 H32 F12 N2 O9
SMILES	FC(F)(F)c1cc(NC(=O)[C@@H]2OCCOCCOC(=C)[C@@H](OCCOCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.O.FC(F)(F)c1cc(NC(=O)[C@H]2OCCOCCOC(=C)[C@H](OCCOCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.O
Title of publication	Remote stereoselective deconjugation of α,β-unsaturated esters by simple amidation reactions
Authors of publication	Vishe, Mahesh; Hrdina, Radim; Poblador-Bahamonde, Amalia I.; Besnard, Céline; Guénée, Laure; Bürgi, Thomas; Lacour, Jérôme
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	8
Pages of publication	4923
a	11.9175 ± 0.0004 Å
b	19.021 ± 0.0005 Å
c	17.226 ± 0.0006 Å
α	90°
β	108.787 ± 0.004°
γ	90°
Cell volume	3696.8 ± 0.2 Å³
Cell temperature	119.9 ± 0.3 K
Ambient diffraction temperature	119.9 ± 0.3 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	0.0679
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
153070 (current)	2015-08-08	cif/ Updating files of 1519944, 1519945, 1519946, 1519947 Original log message: Adding full bibliography for 1519944--1519947.cif.	1519946.cif
137329	2015-05-26	cif/ Adding structures of 1519944, 1519945, 1519946, 1519947 via cif-deposit CGI script.	1519946.cif