Information card for entry 4118666

Structure parameters

• Formula: C126 H134 Cl12 N22 O25
• Calculated formula: C126 H134 Cl12 N22 O25
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C(O)[C@H](OC(=O)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)[C@@H](OC(=O)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)C(=O)O.O=C(Nc1nc2nc(cc(OCC(C)C)c2cc1)C(=O)Nc1nc2nc(C(=O)Nc3nc(NC(=O)C(C)(C)C)ccc3)cc(OCC(C)C)c2cc1)c1nc(c2nnc(cc2)c2nc(C(=O)Nc3nc4nc(cc(OCC(C)C)c4cc3)C(=O)Nc3nc4nc(cc(OCC(C)C)c4cc3)C(=O)Nc3nc(NC(=O)C(C)(C)C)ccc3)ccc2)ccc1.O.O.O.O.O.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C(O)[C@@H](OC(=O)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)[C@H](OC(=O)c1cc(C(C)(C)C)cc(c1)C(C)(C)C)C(=O)O.O=C(Nc1nc2nc(cc(OCC(C)C)c2cc1)C(=O)Nc1nc2nc(C(=O)Nc3nc(NC(=O)C(C)(C)C)ccc3)cc(OCC(C)C)c2cc1)c1nc(c2nnc(cc2)c2nc(C(=O)Nc3nc4nc(cc(OCC(C)C)c4cc3)C(=O)Nc3nc4nc(cc(OCC(C)C)c4cc3)C(=O)Nc3nc(NC(=O)C(C)(C)C)ccc3)ccc2)ccc1.O.O.O.O.O
• Title of publication: Identification of a Foldaxane Kinetic Byproduct during Guest-Induced Single to Double Helix Conversion
• Authors of publication: Quan Gan; Yann Ferrand; Nagula Chandramouli; Brice Kauffmann; Christophe Aube; Didier Dubreuil; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15656 - 15659
• a: 23.097 ± 0.004 Å
• b: 31.196 ± 0.005 Å
• c: 40.446 ± 0.006 Å
• α: 90°
• β: 100.388 ± 0.007°
• γ: 90°
• Cell volume: 28665 ± 8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.1867
• Residual factor for significantly intense reflections: 0.1429
• Weighted residual factors for significantly intense reflections: 0.3437
• Weighted residual factors for all reflections included in the refinement: 0.391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.802
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No