Crystallography Open Database

Information card for entry 1519944

1519943 << 1519944 >> 1519945

Preview

Coordinates	1519944.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H36 Cl2 F12 N2 O6
Calculated formula	C35 H36 Cl2 F12 N2 O6
SMILES	ClCCl.FC(F)(F)c1cc(NC(=O)[C@@H]2OCCCCCOC(=C)[C@@H](OCCCCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.ClCCl.FC(F)(F)c1cc(NC(=O)[C@H]2OCCCCCOC(=C)[C@H](OCCCCCOC2=C)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F
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	29.3901 ± 0.0007 Å
b	13.5696 ± 0.0004 Å
c	21.1866 ± 0.0006 Å
α	90°
β	105.652 ± 0.003°
γ	90°
Cell volume	8136.1 ± 0.4 Å³
Cell temperature	180.1 ± 0.5 K
Ambient diffraction temperature	180.1 ± 0.5 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.2596
Weighted residual factors for all reflections included in the refinement	0.2851
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1519944.cif
137329	2015-05-26	cif/ Adding structures of 1519944, 1519945, 1519946, 1519947 via cif-deposit CGI script.	1519944.cif