Information card for entry 7117465

Structure parameters

• Formula: C48 H88 N12 O12
• Calculated formula: C48 H88 N12 O12
• SMILES: c1(ccccc1)COC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)CNC(=O)N[C@@H](C)CNC(=O)N[C@@H](CC(C)C)CNC(=O)NC(C)C.O.O
• Title of publication: Conformational cooperativity between helical domains of differing geometry in oligoamide-oligourea foldamer chimeras
• Authors of publication: Julien Maury; Bryden A. F. Le Bailly; James Raftery; Jonathan Clayden
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 11802
• a: 9.4643 ± 0.0004 Å
• b: 19.6586 ± 0.001 Å
• c: 31.9809 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5950.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No