Information card for entry 1551387

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 ų
• 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 Fobs: No