Information card for entry 1501770

Structure parameters

• Chemical name: Fmoc-TOAC-(Aib)7-OMe
• Formula: C54 H80 N9 O12
• Calculated formula: C54 H80 N9 O12
• SMILES: c12ccccc1c1ccccc1C2COC(=O)NC1(CC([N](=O)C(C1)(C)C)(C)C)C(=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)NC(C)(C)C(=O)NC(C)(C)C(=O)OC
• Title of publication: In silico interpretation of cw-ESR at 9 and 95 GHz of mono- and bis- TOAC-labeled Aib-homopeptides in fluid and frozen acetonitrile.
• Authors of publication: Carlotto, Silvia; Zerbetto, Mirco; Shabestari, Maryam Hashemi; Moretto, Alessandro; Formaggio, Fernando; Crisma, Marco; Toniolo, Claudio; Huber, Martina; Polimeno, Antonino
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 44
• Pages of publication: 13026 - 13036
• a: 16.086 ± 0.003 Å
• b: 21.066 ± 0.003 Å
• c: 18.104 ± 0.003 Å
• α: 90°
• β: 100.27 ± 0.07°
• γ: 90°
• Cell volume: 6037 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1233
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No