Crystallography Open Database

Information card for entry 1551389

Preview

Coordinates	1551389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C191 H189 Cl6 F2 N35 O36
Calculated formula	C191 H189 Cl6 F2 N35 O36
SMILES	ClC(Cl)Cl.Fc1c(NC(=O)c2nc3c(NC(=O)c4nc5c(c(OCC(C)C)c4)cccc5NC(=O)c4nc5c(N(=O)=O)cccc5c(OCC(C)C)c4)cccc3c(OCC(C)C)c2)cccc1NC(=O)c1nc2nc(NC(=O)c3nc4nc(NC(=O)c5nc(c6nnc(cc6)c6nc(C(=O)NNC(=O)c7cc8nc(cc(OCC(C)C)c8cc7OCC(C)C)C(=O)Nc7c(F)c8nc(C(=O)Nc9nc%10nc(C(=O)Nc%11nc(NC(=O)c%12nc%13c(NC(=O)c%14nc%15c(NC(=O)c%16nc%17c(c(OCC(C)C)c%16)cccc%17N(=O)=O)cccc%15c(OCC(C)C)c%14)cccc%13c(OCC(C)C)c%12)ccc%11)cc(OCC(C)C)c%10cc9)cc(OCC(C)C)c8cc7)ccc6)ccc5)ccc4c(OCC(C)C)c3)ccc2c(OCC(C)C)c1.ClC(Cl)Cl.O1[C@](O)([C@H](O)[C@@H](O)[C@@H](O)C1)CO.ClC(Cl)Cl.Fc1c(NC(=O)c2nc3c(NC(=O)c4nc5c(c(OCC(C)C)c4)cccc5NC(=O)c4nc5c(N(=O)=O)cccc5c(OCC(C)C)c4)cccc3c(OCC(C)C)c2)cccc1NC(=O)c1nc2nc(NC(=O)c3nc4nc(NC(=O)c5nc(c6nnc(cc6)c6nc(C(=O)NNC(=O)c7cc8nc(cc(OCC(C)C)c8cc7OCC(C)C)C(=O)Nc7c(F)c8nc(C(=O)Nc9nc%10nc(C(=O)Nc%11nc(NC(=O)c%12nc%13c(NC(=O)c%14nc%15c(NC(=O)c%16nc%17c(c(OCC(C)C)c%16)cccc%17N(=O)=O)cccc%15c(OCC(C)C)c%14)cccc%13c(OCC(C)C)c%12)ccc%11)cc(OCC(C)C)c%10cc9)cc(OCC(C)C)c8cc7)ccc6)ccc5)ccc4c(OCC(C)C)c3)ccc2c(OCC(C)C)c1.ClC(Cl)Cl.O1[C@@](O)([C@@H](O)[C@H](O)[C@H](O)C1)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	17.554 ± 0.004 Å
b	19.747 ± 0.004 Å
c	33.398 ± 0.007 Å
α	74.98 ± 0.03°
β	89.62 ± 0.03°
γ	71.99 ± 0.03°
Cell volume	10600 ± 5 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	0.1571
Residual factor for significantly intense reflections	0.1265
Weighted residual factors for significantly intense reflections	0.3559
Weighted residual factors for all reflections included in the refinement	0.379
Goodness-of-fit parameter for all reflections included in the refinement	1.527
Diffraction radiation wavelength	0.85043 Å
Diffraction radiation type	synchrotronradiationESRFFIP
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215918 (current)	2019-06-13	cif/ Adding structures of 1551389 via cif-deposit CGI script.	1551389.cif