Information card for entry 7152252

Structure parameters

• Common name: Boc-Leu-Phe-Val-Ac6c-Val-Leu-Phe-Val-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-(1-aminocyclohexan-1-oyl)-valyl- leucyl-phenylalanyl-valyl-methyl ester
• Formula: C58 H90 N8 O11
• Calculated formula: C58 H90 N8 O11
• SMILES: C(C)(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)Cc2ccccc2)CC(C)C)C(C)C)CCCCC1)C(C)C)Cc1ccccc1)CC(C)C
• Title of publication: Helix and hairpin nucleation in short peptides using centrally positioned conformationally constrained dipeptide segments.
• Authors of publication: Chandrappa, Siddappa; Aravinda, Subrayashastry; Raghothama, Srinivasarao; Sonti, Rajesh; Rai, Rajkishor; Harini, Veldore V.; Shamala, Narayanaswamy; Balaram, Padmanabhan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 2815 - 2823
• a: 11.312 ± 0.004 Å
• b: 19.868 ± 0.006 Å
• c: 28.099 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6315 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1279
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No