Information card for entry 4107296

Structure parameters

• Formula: C57 H94 N10 O16
• Calculated formula: C57 H94 N10 O16
• SMILES: C(=O)(C(NC(=O)OCc1ccccc1)(C)C)NC(C(=O)NC1(C(=O)NC(C(=O)NC(C(=O)NC2(C(=O)NC(C(=O)NC(C(=O)OC)(C)C)(C)C)CCN(CC2)C(=O)OC(C)(C)C)(C)C)(C)C)CCN(CC1)C(=O)OC(C)(C)C)(C)C.OCC
• Title of publication: Intramolecular Crosslinking of an Optically Inactive 310-Helical Peptide: Stabilization of Structure and Helix Sense
• Authors of publication: Naoki Ousaka; Tomohiro Sato; Reiko Kuroda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 463 - 465
• a: 14.0594 ± 0.0012 Å
• b: 17.0448 ± 0.0014 Å
• c: 27.588 ± 0.002 Å
• α: 90°
• β: 102.559 ± 0.002°
• γ: 90°
• Cell volume: 6453 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1153
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No