Information card for entry 4105712

Structure parameters

• Formula: C254 H244 Cl2 N38 O66
• Calculated formula: C254 H244 Cl2 N38 O66
• SMILES: C(NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2NC(=O)c1nc2c(c(c1)OCC(C)C)cccc2N(=O)=O)c1nc(CNC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3N(=O)=O)cc(c1)OCCOc1cc(CNC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3N(=O)=O)nc(CNC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3NC(=O)c2nc3c(c(c2)OCC(C)C)cccc3N(=O)=O)c1.ClCCCl.OC.OC.OC.OC.OC.OC.OC.OC.OC.OC.OC.OC.OC.OC.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Relative Helix-Helix Conformations in Branched Aromatic Oligoamide Foldamers
• Authors of publication: Nicolas Delsuc; Stéphane Massip; Jean-Michel Léger; Brice Kauffmann; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3165 - 3172
• a: 21.925 ± 0.004 Å
• b: 27.301 ± 0.005 Å
• c: 28.332 ± 0.006 Å
• α: 91.736 ± 0.006°
• β: 106.69 ± 0.005°
• γ: 97.015 ± 0.005°
• Cell volume: 16085 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1989
• Residual factor for significantly intense reflections: 0.1861
• Weighted residual factors for significantly intense reflections: 0.4393
• Weighted residual factors for all reflections included in the refinement: 0.4513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.849 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No