Information card for entry 4107297

Structure parameters

• Formula: C58.5 H84.25 N11.75 O13.5
• Calculated formula: C58.5 H82.5 N11.75 O13.5
• SMILES: C(=O)(C(NC(=O)OCc1ccccc1)(C)C)NC(C(=O)NC12C(=O)NC(C(=O)NC(C(=O)NC3(C(=O)NC(C(=O)NC(C(=O)OC)(C)C)(C)C)CCN(CC3)C(=O)Cc3ccc(CC(=O)N(CC1)CC2)cc3)(C)C)(C)C)(C)C.N#CC.N#CC.O
• 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: 24.3532 ± 0.0014 Å
• b: 29.3664 ± 0.0016 Å
• c: 17.4082 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12449.7 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No