Information card for entry 7127559

Structure parameters

• Formula: C215 H229 N40 O37 S4.5
• Calculated formula: C215 H229 N40 O37 S4.5
• SMILES: s1c(c(cc1c1nc(C(=O)NNC(=O)c2nc3nc(C(=O)Nc4nc5nc(C(=O)Nc6nc7nc(C(=O)Nc8nc(NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10NC(=O)c9nc%10c(NC(=O)c%11nc%12c(c(OCC(C)C)c%11)cccc%12N(=O)=O)cccc%10c(OCC(C)C)c9)ccc8)cc(OCC(C)C)c7cc6)cc(OCC(C)C)c5cc4)cc(OCC(C)C)c3cc2OCC(C)C)ccc1)[C@@H]1[C@@H](c2c(sc(c2)c2nc(ccc2)C(=O)NNC(=O)c2nc3nc(cc(OCC(C)C)c3cc2OCC(C)C)C(=O)Nc2nc3nc(C(=O)Nc4nc5nc(cc(OCC(C)C)c5cc4)C(=O)Nc4nc(NC(=O)c5nc6c(NC(=O)c7nc8c(NC(=O)c9nc%10c(N(=O)=O)cccc%10c(OCC(C)C)c9)cccc8c(OCC(C)C)c7)cccc6c(OCC(C)C)c5)ccc4)cc(OCC(C)C)c3cc2)C)CCCC1)C.S(=O)(C)C.S(=O)(C)C.O.S(=O)(C)C.s1c(c(cc1c1nc(C(=O)NNC(=O)c2nc3nc(C(=O)Nc4nc5nc(C(=O)Nc6nc7nc(C(=O)Nc8nc(NC(=O)c9nc%10c(c(OCC(C)C)c9)cccc%10NC(=O)c9nc%10c(NC(=O)c%11nc%12c(c(OCC(C)C)c%11)cccc%12N(=O)=O)cccc%10c(OCC(C)C)c9)ccc8)cc(OCC(C)C)c7cc6)cc(OCC(C)C)c5cc4)cc(OCC(C)C)c3cc2OCC(C)C)ccc1)[C@H]1[C@H](c2c(sc(c2)c2nc(ccc2)C(=O)NNC(=O)c2nc3nc(cc(OCC(C)C)c3cc2OCC(C)C)C(=O)Nc2nc3nc(C(=O)Nc4nc5nc(cc(OCC(C)C)c5cc4)C(=O)Nc4nc(NC(=O)c5nc6c(NC(=O)c7nc8c(NC(=O)c9nc%10c(N(=O)=O)cccc%10c(OCC(C)C)c9)cccc8c(OCC(C)C)c7)cccc6c(OCC(C)C)c5)ccc4)cc(OCC(C)C)c3cc2)C)CCCC1)C.S(=O)(C)C.S(=O)(C)C
• Title of publication: Light-mediated chiroptical switching of an achiral foldamer host in presence of a carbohydrate guest.
• Authors of publication: Pramanik, Susnata; Kauffmann, Brice; Hecht, Stefan; Ferrand, Yann; Huc, Ivan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 93 - 96
• a: 39.9797 ± 0.0006 Å
• b: 39.0226 ± 0.0004 Å
• c: 35.4973 ± 0.0005 Å
• α: 90°
• β: 110.728 ± 0.002°
• γ: 90°
• Cell volume: 51795.1 ± 1.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1611
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.3485
• Weighted residual factors for all reflections included in the refinement: 0.3867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.391
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No