Information card for entry 4021997

Structure parameters

• Formula: C111 H115 F9 N20 O23
• Calculated formula: C110.99 H114.97 F9 N20 O23
• SMILES: O=N(=O)c1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCCCNC(=O)C(F)(F)F)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCCCNC(=O)C(F)(F)F)C(=O)Nc1cccc2c1nc(cc2OCC(C)C)C(=O)Nc1cccc2c1nc(cc2OCCCNC(=O)C(F)(F)F)C(=O)OC.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Amphipathic Helices from Aromatic Amino Acid Oligomers
• Authors of publication: Elizabeth R. Gillies; Christel Dolain; Jean-Michel Léger; Ivan Huc
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7931 - 7939
• a: 10.6083 ± 0.0004 Å
• b: 21.8311 ± 0.0005 Å
• c: 24.3418 ± 0.0011 Å
• α: 86.317 ± 0.004°
• β: 89.074 ± 0.004°
• γ: 83.529 ± 0.003°
• Cell volume: 5589.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.162
• Residual factor for significantly intense reflections: 0.1427
• Weighted residual factors for significantly intense reflections: 0.4684
• Weighted residual factors for all reflections included in the refinement: 0.5164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No