Information card for entry 7152980

Structure parameters

• Common name: Boc-Leu-Phe-Val-D-Pro-Ac6c-Leu-Phe-Val-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-D-prolyl-1-amino-1-cyclohexane- 1-oyl-leucyl-phenylalanyl-valyl-methyl ester monohydrate 1,4 dioxnae solvate
• Formula: C58 H88 N8 O12.5
• Calculated formula: C58 H88 N8 O12.5
• Title of publication: Analysis of designed β-hairpin peptides: molecular conformation and packing in crystals.
• Authors of publication: Aravinda, Subrayashastry; Raghavender, Upadhyayula S.; Rai, Rajkishor; Harini, Veldore V.; Shamala, Narayanaswamy; Balaram, Padmanabhan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 4220 - 4231
• a: 18.88 ± 0.003 Å
• b: 24.579 ± 0.004 Å
• c: 28.78 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13355 ± 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: 0.2345
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2884
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No