Crystallography Open Database

Information card for entry 1551387

Preview

Coordinates	1551387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C205 H206 N40 O45
Calculated formula	C205 H206 N40 O40
SMILES	O=N(=O)c1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1nc(NC(=O)c2cc(OCC(C)C)c3ccc(nc3n2)NC(=O)c2nc3nc(NC(=O)c4nc5c(c(OCC(C)C)c4)cc(OCC(C)C)c(c5)C(=O)NNC(=O)c4nc(ccc4)c4nnc(cc4)c4nc(ccc4)C(=O)NNC(=O)c4cc5nc(cc(OCC(C)C)c5cc4OCC(C)C)C(=O)Nc4nc5nc(cc(OCC(C)C)c5cc4)C(=O)Nc4nc5nc(C(=O)Nc6cccc(NC(=O)c7nc8c(NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10N(=O)=O)cccc8c(c7)OCC(C)C)n6)cc(OCC(C)C)c5cc4)ccc3c(OCC(C)C)c2)ccc1.O1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C1.O.O=N(=O)c1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1nc(NC(=O)c2cc(OCC(C)C)c3ccc(nc3n2)NC(=O)c2nc3nc(NC(=O)c4nc5c(c(OCC(C)C)c4)cc(OCC(C)C)c(c5)C(=O)NNC(=O)c4nc(ccc4)c4nnc(cc4)c4nc(ccc4)C(=O)NNC(=O)c4cc5nc(cc(OCC(C)C)c5cc4OCC(C)C)C(=O)Nc4nc5nc(cc(OCC(C)C)c5cc4)C(=O)Nc4nc5nc(C(=O)Nc6cccc(NC(=O)c7nc8c(NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10N(=O)=O)cccc8c(c7)OCC(C)C)n6)cc(OCC(C)C)c5cc4)ccc3c(OCC(C)C)c2)ccc1.O1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1.O
Title of publication	Iterative design of a helically folded aromatic oligoamide sequence for the selective encapsulation of fructose
Authors of publication	Nagula Chandramouli; Yann Ferrand; Guillaume Lautrette; Brice Kauffmann; Cameron David Mackereth; Michel Laguerre; Didier Dubreuil; Ivan Huc
Journal of publication	Nature Chemistry
Year of publication	2015
Journal volume	7
Pages of publication	334 - 341
a	20.683 Å
b	24.6762 ± 0.0001 Å
c	25.9639 ± 0.0019 Å
α	117.362 ± 0.003°
β	93.86 ± 0.008°
γ	103.065 ± 0.006°
Cell volume	11237.4 ± 1.1 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	0.2346
Residual factor for significantly intense reflections	0.1719
Weighted residual factors for significantly intense reflections	0.4644
Weighted residual factors for all reflections included in the refinement	0.5136
Goodness-of-fit parameter for all reflections included in the refinement	1.35
Diffraction radiation wavelength	1.54148 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215916 (current)	2019-06-13	cif/ Adding structures of 1551387 via cif-deposit CGI script.	1551387.cif