Information card for entry 7213248

Structure parameters

• Chemical name: Z-L-(alphaMe)Val-(L-Ala)2-L-(alphaMe)Val-L-Ala-OMe methanol solvate
• Formula: C31 H51 N5 O9
• Calculated formula: C31 H51 N5 O9
• SMILES: c1(ccccc1)COC(=O)N[C@](C(C)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@](C(C)C)(C)C(=O)N[C@@H](C)C(=O)OC.OC
• Title of publication: Comparative conformational analysis of peptides based on the two Cα-tetrasubstituted, Cβ-branched, chiral α-amino acids (αMe)Dip and (αMe)Val †
• Authors of publication: Lapeña, Yolanda; Lopez, Pilar; Cativiela, Carlos; Kaptein, Bernard; Broxterman, Quirinus B.; Kamphuis, Johan; Mossel, Eric; Peggion, Cristina; Formaggio, Fernando; Crisma, Marco; Toniolo, Claudio
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 631
• a: 10.08 ± 0.002 Å
• b: 17.853 ± 0.003 Å
• c: 10.185 ± 0.002 Å
• α: 90°
• β: 107.8 ± 0.1°
• γ: 90°
• Cell volume: 1745.1 ± 1.1 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: 0.0396
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.1057
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.098
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No