Crystallography Open Database

Information card for entry 1519947

1519946 << 1519947 >> 1519948

Preview

Coordinates	1519947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H38 Cl2 N4 O4
Calculated formula	C45 H38 Cl2 N4 O4
SMILES	c12cccc3c1c(ccc3)[nH]c([C@@H]1C(=C)OCc3c(CO[C@@H](C(=C)OCc4c(CO1)cccc4)c1[nH]c4cccc5c4c(ccc5)n1)cccc3)n2.C(Cl)Cl.c12cccc3c1c(ccc3)[nH]c([C@H]1C(=C)OCc3c(CO[C@H](C(=C)OCc4c(CO1)cccc4)c1[nH]c4cccc5c4c(ccc5)n1)cccc3)n2.C(Cl)Cl
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	9.5715 ± 0.0003 Å
b	18.5858 ± 0.0004 Å
c	23.8686 ± 0.0008 Å
α	67.485 ± 0.003°
β	81.597 ± 0.003°
γ	88.411 ± 0.002°
Cell volume	3878.5 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
153070 (current)	2015-08-08	cif/ Updating files of 1519944, 1519945, 1519946, 1519947 Original log message: Adding full bibliography for 1519944--1519947.cif.	1519947.cif
137329	2015-05-26	cif/ Adding structures of 1519944, 1519945, 1519946, 1519947 via cif-deposit CGI script.	1519947.cif