Information card for entry 4120055

Structure parameters

• Formula: C146 H180 N20 O24 Si
• Calculated formula: C146 H180 N20 O24 Si
• SMILES: [Si](CCOC(=O)c1nc2c(c(OCC(C)C)c1)cccc2NC(=O)c1nc2c(NC(=O)[C@@H](NC(=O)c3nc4c(c(OCC(C)C)c3)cccc4NC(=O)c3nc4c(c(OCC(C)C)c3)cccc4NC(=O)[C@@H](NC(=O)c3nc4c(c(OCC(C)C)c3)cccc4NC(=O)c3nc4c(NC(=O)[C@@H](NC(=O)c5nc6c(cccc6NC(=O)c6nc7c(c(OCC(C)C)c6)cccc7NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)c(OCC(C)C)c5)CC(C)C)cccc4c(OCC(C)C)c3)CC(C)C)CC(C)C)cccc2c(OCC(C)C)c1)(C)(C)C.O.[Si](CCOC(=O)c1nc2c(c(OCC(C)C)c1)cccc2NC(=O)c1nc2c(NC(=O)[C@H](NC(=O)c3nc4c(c(OCC(C)C)c3)cccc4NC(=O)c3nc4c(c(OCC(C)C)c3)cccc4NC(=O)[C@H](NC(=O)c3nc4c(c(OCC(C)C)c3)cccc4NC(=O)c3nc4c(NC(=O)[C@H](NC(=O)c5nc6c(cccc6NC(=O)c6nc7c(c(OCC(C)C)c6)cccc7NC(=O)[C@H](NC(=O)OC(C)(C)C)CC(C)C)c(OCC(C)C)c5)CC(C)C)cccc4c(OCC(C)C)c3)CC(C)C)CC(C)C)cccc2c(OCC(C)C)c1)(C)(C)C.O
• Title of publication: Folding of a Linear Array of α-Amino Acids within a Helical Aromatic Oligoamide Frame
• Authors of publication: Mayumi Kudo; Victor Maurizot; Brice Kauffmann; Aya Tanatani; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9628 - 9631
• a: 15.9947 ± 0.0006 Å
• b: 18.9533 ± 0.0007 Å
• c: 29.923 ± 0.0012 Å
• α: 97.74 ± 0.002°
• β: 92.316 ± 0.002°
• γ: 112.924 ± 0.002°
• Cell volume: 8235.7 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0965
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.251
• Weighted residual factors for all reflections included in the refinement: 0.2596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes