Information card for entry 7152982

Structure parameters

• Common name: Boc-Leu-Val-Val-D-Pro-Pro-Leu-Val-Val-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-valyl-valyl-D-prolyl-prolyl-leucyl -valyl-valyl-methyl ester
• Formula: C48 H84 N8 O11
• Calculated formula: C48 H84 N8 O11
• 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)N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)CC(C)C)CCC2)CCC1)C(C)C)C(C)C)CC(C)C
• 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: 9.922 ± 0.003 Å
• b: 11.229 ± 0.004 Å
• c: 26.423 ± 0.009 Å
• α: 87.146 ± 0.006°
• β: 89.44 ± 0.006°
• γ: 73.282 ± 0.007°
• Cell volume: 2815.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2671
• Residual factor for significantly intense reflections: 0.1043
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2588
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No