Information card for entry 7152984

Structure parameters

• Common name: Boc-Leu-Phe-Val-D-Pro-Aib-Leu-Phe-Val-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-D-prolyl-alpha -aminoisobutyryl-leucyl-phenylalanyl-valyl-methyl ester
• Formula: C55 H84 N8 O11.5
• Calculated formula: C55 H84 N8 O11.5
• SMILES: C(C)(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1[C@@H](C(=O)NC(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)CCC1)C(C)C)Cc1ccccc1)CC(C)C.O
• 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: 18.095 ± 0.0004 Å
• b: 23.0316 ± 0.0005 Å
• c: 18.6368 ± 0.0005 Å
• α: 90°
• β: 117.471 ± 0.002°
• γ: 90°
• Cell volume: 6891.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1721
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2096
• Weighted residual factors for all reflections included in the refinement: 0.2644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No