Information card for entry 4109910

Structure parameters

• Chemical name: Fmoc-(Aib)2-TOAC-(Aib)2-TOAC-Aib-OMe 2,2,2-trifuoroethanol disolvate
• Formula: C60 H89 F6 N9 O14
• Calculated formula: C60 H89 F6 N9 O14
• SMILES: c12ccccc1c1ccccc1C2COC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC1(CC([N](=O)C(C1)(C)C)(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC1(CC([N](=O)C(C1)(C)C)(C)C)C(=O)NC(C)(C)C(=O)OC.OCC(F)(F)F.OCC(F)(F)F
• Title of publication: Unraveling Solvent-Driven Equilibria between α- and 310-Helices through an Integrated Spin Labeling and Computational Approach
• Authors of publication: Silvia Carlotto; Paola Cimino; Mirco Zerbetto; Lorenzo Franco; Carlo Corvaja; Marco Crisma; Fernando Formaggio; Claudio Toniolo; Antonino Polimeno; Vincenzo Barone
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11248 - 11258
• a: 18.813 ± 0.003 Å
• b: 17.134 ± 0.003 Å
• c: 22.355 ± 0.004 Å
• α: 90°
• β: 104.37 ± 0.07°
• γ: 90°
• Cell volume: 6981 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2441
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No