Information card for entry 7152986

Structure parameters

• Common name: Boc-Leu-Tyr-Val-D-Pro-Pro-Leu-Phe-Val-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-tyrosinyl-valyl-D- prolyl-prolyl-leucyl-phenylalanyl-valyl-methyl ester
• Formula: C56 H83 N8 O13.5
• Calculated formula: C56 H83 N8 O13.5
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1[C@@H](C(=O)N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)Cc3ccccc3)CC(C)C)CCC2)CCC1)C(C)C)Cc1ccc([O])cc1)CC(C)C.O.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: 14.3184 ± 0.0008 Å
• b: 18.9924 ± 0.0009 Å
• c: 25.1569 ± 0.0014 Å
• α: 90°
• β: 105.59 ± 0.004°
• γ: 90°
• Cell volume: 6589.5 ± 0.6 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: 0.2475
• Residual factor for significantly intense reflections: 0.1249
• Weighted residual factors for significantly intense reflections: 0.2929
• Weighted residual factors for all reflections included in the refinement: 0.3664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No