Information card for entry 4109483

Structure parameters

• Formula: C46 H84 N8 O15
• Calculated formula: C46 H84 N8 O15
• SMILES: C(OC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@@H]1C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)OC)(C)C)COCC=CCOC1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)(C)C.OC(C)C.OC(C)C
• Title of publication: Facile and E-Selective Intramolecular Ring-Closing Metathesis Reactions in 310-Helical Peptides: A 3D Structural Study
• Authors of publication: Amie K. Boal; Ivan Guryanov; Alessandro Moretto; Marco Crisma; Erica L. Lanni; Claudio Toniolo; Robert H. Grubbs; Daniel J. O'Leary
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 6986 - 6987
• a: 14.3934 ± 0.0006 Å
• b: 14.3934 ± 0.0006 Å
• c: 54.305 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11250.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No