Information card for entry 7152979

Structure parameters

• Common name: Boc-Leu-Phe-Val-D-Pro-Ala-Leu-Phe-Val-OMe
• Chemical name: t-Butyloxycarbonyl-leucyl-phenylalanyl-valyl-D-prolyl -alanyl-leucyl-phenylalanyl-valyl-methyl ester
• Formula: C54 H78 N8 O12
• Calculated formula: C54 H78 N8 O12
• 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)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)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: 18.7511 ± 0.0009 Å
• b: 23.3396 ± 0.0011 Å
• c: 28.1926 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12338.3 ± 1 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: 0.2319
• Residual factor for significantly intense reflections: 0.1208
• Weighted residual factors for significantly intense reflections: 0.2897
• Weighted residual factors for all reflections included in the refinement: 0.4029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No