Information card for entry 1551388

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 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: 0.1906
• 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 Fobs: No