Information card for entry 4114136

Structure parameters

• Formula: C26 H43 N4 O13.5
• Calculated formula: C26 H43 N4 O13.5
• SMILES: N1[C@@H](Cc2ccccc2)C(=O)NC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)CC(=O)NC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)CC(=O)N[C@@H](C)C1=O.O.O.O.O
• Title of publication: Conformational Analysis of Furanoid ε-Sugar Amino Acid Containing Cyclic Peptides by NMR Spectroscopy, Molecular Dynamics Simulation, and X-ray Crystallography: Evidence for a Novel Turn Structure
• Authors of publication: Renate M. van Well; Luciana Marinelli; Cornelis Altona; Kees Erkelens; Gregg Siegal; Mark van Raaij; Antonio L. Llamas-Saiz; Horst Kessler; Ettore Novellino; Antonio Lavecchia; Jacques H. van Boom; Mark Overhand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10822 - 10829
• a: 18.578 ± 0.006 Å
• b: 8.438 ± 0.003 Å
• c: 18.997 ± 0.007 Å
• α: 90°
• β: 90.194 ± 0.006°
• γ: 90°
• Cell volume: 2978 ± 1.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1664
• Residual factor for significantly intense reflections: 0.1433
• Weighted residual factors for significantly intense reflections: 0.3781
• Weighted residual factors for all reflections included in the refinement: 0.3947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.386
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No