Information card for entry 1551312

Structure parameters

• Formula: C234.5 H242.5 Cl1.5 N40 O46.5
• Calculated formula: C207.5 Cl1.5 N40 O46.5
• SMILES: O=N(=O)c1c2nc(cc(c2ccc1)OCC(C)C)C(=O)Nc1cccc2c1nc(C(=O)NCc1cc(OCCC)cc(C(=O)Nc3cccc4c3nc(C(=O)NCc3cc(O)cc(C(=O)Nc5cccc6c5nc(C(=O)Nc5c7nc(cc(O)c7ccc5)C(=O)NCc5nc(C(=O)Nc7cccc8c7nc(C(=O)NNC(=O)c7cc(c(C(=O)NNC(=O)c9nc%10c(NC(=O)c%11cc(OCCC)cc(CNC(=O)c%12nc%13c(c(O)c%12)cccc%13NC(=O)c%12nc%13c(NC(=O)c%14cc(O)cc(CNC(=O)c%15nc%16c(c(c%15)OCC(C)C)cccc%16NC(=O)c%15nc(cc(OCCC)c%15)CNC(=O)c%15nc%16c(NC(=O)c%17nc%18c(N(=O)=O)cccc%18c(c%17)OCC)cccc%16c(O)c%15)n%14)cccc%13c(c%12)OCCC)n%11)cccc%10c(c9)OC)cc7OCC(C)C)OCCC)cc8OCCC)cc(OCCC)c5)cc6OCCC)n3)cc4OCC)n1)cc2O.ClC(Cl)Cl.O.O.O
• Title of publication: Interplay of secondary and tertiary folding in abiotic foldamers
• Authors of publication: Mazzier, Daniela; De, Soumen; Wicher, Barbara; Maurizot, Victor; Huc, Ivan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.4823 ± 0.0011 Å
• b: 26.9299 ± 0.0009 Å
• c: 48.1304 ± 0.0014 Å
• α: 84.99 ± 0.003°
• β: 82.99 ± 0.003°
• γ: 74.494 ± 0.004°
• Cell volume: 26586.6 ± 1.9 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: 0.3716
• Residual factor for significantly intense reflections: 0.303
• Weighted residual factors for significantly intense reflections: 0.6461
• Weighted residual factors for all reflections included in the refinement: 0.6841
• Goodness-of-fit parameter for all reflections included in the refinement: 2.589
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No