Crystallography Open Database

Information card for entry 1551388

Preview

Coordinates	1551388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C188 H186 Cl0 F N36 O36
Calculated formula	C188 H186 F N36 O36
SMILES	O=C(Nc1c(F)c(NC(=O)c2nc3c(c(OCC(C)C)c2)cccc3NC(=O)c2nc3c(cccc3NC(=O)c3nc4c(cccc4N(=O)=O)c(OCC(C)C)c3)c(OCC(C)C)c2)ccc1)c1nc2nc(NC(=O)c3nc4nc(NC(=O)c5nc(c6nnc(c7nc(ccc7)C(=O)NNC(=O)c7cc8nc(cc(OCC(C)C)c8cc7OCC(C)C)C(=O)Nc7nc8nc(cc(OCC(C)C)c8cc7)C(=O)Nc7nc8nc(C(=O)Nc9cccc(NC(=O)c%10nc%11c(NC(=O)c%12nc%13c(NC(=O)c%14nc%15c(c(OCC(C)C)c%14)cccc%15N(=O)=O)cccc%13c(OCC(C)C)c%12)cccc%11c(OCC(C)C)c%10)n9)cc(OCC(C)C)c8cc7)cc6)ccc5)ccc4c(OCC(C)C)c3)ccc2c(OCC(C)C)c1.O[C@@H]1[C@@H](O)[C@@H](O)CO[C@@]1(O)CO.O=C(Nc1c(F)c(NC(=O)c2nc3c(c(OCC(C)C)c2)cccc3NC(=O)c2nc3c(cccc3NC(=O)c3nc4c(cccc4N(=O)=O)c(OCC(C)C)c3)c(OCC(C)C)c2)ccc1)c1nc2nc(NC(=O)c3nc4nc(NC(=O)c5nc(c6nnc(c7nc(ccc7)C(=O)NNC(=O)c7cc8nc(cc(OCC(C)C)c8cc7OCC(C)C)C(=O)Nc7nc8nc(cc(OCC(C)C)c8cc7)C(=O)Nc7nc8nc(C(=O)Nc9cccc(NC(=O)c%10nc%11c(NC(=O)c%12nc%13c(NC(=O)c%14nc%15c(c(OCC(C)C)c%14)cccc%15N(=O)=O)cccc%13c(OCC(C)C)c%12)cccc%11c(OCC(C)C)c%10)n9)cc(OCC(C)C)c8cc7)cc6)ccc5)ccc4c(OCC(C)C)c3)ccc2c(OCC(C)C)c1.O[C@H]1[C@H](O)[C@H](O)CO[C@]1(O)CO
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	17.5372 ± 0.0014 Å
b	19.8099 ± 0.0016 Å
c	33.578 ± 0.003 Å
α	105.041 ± 0.003°
β	90.103 ± 0.002°
γ	108.356 ± 0.003°
Cell volume	10648 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1906
Residual factor for significantly intense reflections	0.1538
Weighted residual factors for significantly intense reflections	0.3813
Weighted residual factors for all reflections included in the refinement	0.4228
Goodness-of-fit parameter for all reflections included in the refinement	1.437
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215917 (current)	2019-06-13	cif/ Adding structures of 1551388 via cif-deposit CGI script.	1551388.cif