Information card for entry 4110299

Structure parameters

• Chemical name: Ac-[L-(αMe)Val]7-NHiPr 1,1,1,3,3,3-hexafluoropropan-2-ol bis-solvate
• Formula: C53 H92 F12 N8 O10
• Calculated formula: C53 H92 F12 N8 O10
• SMILES: CC(=O)N[C@](C(C)C)(C)C(=O)N[C@](C(C)C)(C)C(=O)N[C@](C(C)C)(C)C(=O)N[C@](C(C)C)(C)C(=O)N[C@](C(C)C)(C)C(=O)N[C@](C(C)C)(C)C(=O)N[C@](C(C)C)(C)C(=O)NC(C)C.OC(C(F)(F)F)C(F)(F)F.OC(C(F)(F)F)C(F)(F)F
• Title of publication: Peptide α/310-Helix Dimorphism in the Crystal State
• Authors of publication: Marco Crisma; Michele Saviano; Alessandro Moretto; Quirinus B. Broxterman; Bernard Kaptein; Claudio Toniolo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 15471 - 15473
• a: 30.677 ± 0.004 Å
• b: 11.02 ± 0.002 Å
• c: 38.639 ± 0.005 Å
• α: 90°
• β: 94.53 ± 0.08°
• γ: 90°
• Cell volume: 13022 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No