Information card for entry 4109482

Structure parameters

• Chemical name: Boc-(Aib)3-L-Ser(OAllyl)-(Aib)2-L-Ser(OAllyl)-Aib-OMe monohydrate
• Formula: C42 H74 N8 O14
• Calculated formula: C42 H74 N8 O14
• SMILES: C(C)(C)(C)OC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](COCC=C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](COCC=C)C(=O)NC(C)(C)C(=O)OC.O
• 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: 9.25 ± 0.002 Å
• b: 9.299 ± 0.002 Å
• c: 15.983 ± 0.003 Å
• α: 79.86 ± 0.07°
• β: 84.04 ± 0.06°
• γ: 77.34 ± 0.07°
• Cell volume: 1317.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No