Information card for entry 7213510

Structure parameters

• Common name: Ac-(Aib)5-OMe
• Formula: C23 H41 N5 O7
• Calculated formula: C23 H41 N5 O7
• SMILES: CC(=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: (αMe)Hyv: chemo-enzymatic synthesis, and preparation and preferred conformation of model depsipeptidesElectronic supplementary information (ESI) available: analytical data. See http://www.rsc.org/suppdata/p2/b1/b107691b/
• Authors of publication: Peggion, Cristina; Barazza, Alessandra; Formaggio, Fernando; Crisma, Marco; Toniolo, Claudio; Villa, Marzia; Tomasini, Claudia; Mayrhofer, Herbert; Pöchlauer, Peter; Kaptein, Bernard; Broxterman, Quirinus B.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 644
• a: 18.687 ± 0.004 Å
• b: 8.326 ± 0.002 Å
• c: 19.443 ± 0.004 Å
• α: 90°
• β: 105.99 ± 0.07°
• γ: 90°
• Cell volume: 2908.1 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2048
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.1954
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No