Information card for entry 1551389

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 ų
• 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 Fobs: No