Information card for entry 1551384

Structure parameters

• Formula: C206 H209 N40 O40
• Calculated formula: C205.5 H208.5 N40.5 O40
• SMILES: O=N(=O)c1c2nc(C(=O)Nc3c4nc(cc(OCC(C)C)c4ccc3)C(=O)Nc3c4nc(cc(OCC(C)C)c4ccc3)C(=O)Nc3nc(NC(=O)c4nc5c(c(OCC(C)C)c4)ccc(n5)NC(=O)c4nc5nc(NC(=O)c6nc7c(c(OCC(C)C)c6)cc(OCC(C)C)c(c7)C(=O)NNC(=O)c6nc(ccc6)c6nnc(cc6)c6nc(ccc6)C(=O)NNC(=O)c6nc7c(cc6OCC(C)C)c(OCC(C)C)cc(n7)C(=O)Nc6nc7c(cc6)c(OCC(C)C)cc(n7)C(=O)Nc6nc7c(cc6)c(OCC(C)C)cc(n7)C(=O)Nc6nc(NC(=O)c7nc8c(c(OCC(C)C)c7)cccc8NC(=O)c7nc8c(c(OCC(C)C)c7)cccc8NC(=O)c7nc8c(c(OCC(C)C)c7)cccc8N(=O)=O)ccc6)ccc5c(OCC(C)C)c4)ccc3)cc(OCC(C)C)c2ccc1.N(C(=O)c1nc2c(c(c1)OCC(C)C)cccc2N(=O)=O)c1c2nc(cc(c2ccc1)OCC(C)C)C(=O)Nc1c2nc(C(=O)Nc3cccc(NC(=O)c4nc5nc(NC(=O)c6nc7nc(NC(=O)c8cc9nc(c(OCC(C)C)cc9c(c8)OCC(C)C)C(=O)NNC(=O)c8nc(ccc8)c8nnc(cc8)c8nc(ccc8)C(=O)NNC(=O)c8cc9nc(cc(OCC(C)C)c9cc8OCC(C)C)C(=O)Nc8nc9nc(cc(OCC(C)C)c9cc8)C(=O)c8nc9nc(cc(OCC(C)C)c9cc8)C(=O)Nc8nc(NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10N(=O)=O)ccc8)ccc7c(OCC(C)C)c6)ccc5c(OCC(C)C)c4)n3)cc(OCC(C)C)c2ccc1.O1C[C@@H](O)[C@@H](O)[C@H](O)[C@@]1(O)CO.O1C[C@H](O)[C@H](O)[C@@H](O)[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: 17.018 ± 0.003 Å
• b: 19.782 ± 0.004 Å
• c: 33.512 ± 0.007 Å
• α: 81.76 ± 0.03°
• β: 88.25 ± 0.03°
• γ: 82.41 ± 0.03°
• Cell volume: 11067 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2522
• Residual factor for significantly intense reflections: 0.1217
• Weighted residual factors for significantly intense reflections: 0.2979
• Weighted residual factors for all reflections included in the refinement: 0.4099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No