Information card for entry 7054695

Structure parameters

• Common name: Boc-[Aib-S-Gamma-Val]2-OMe
• Chemical name: t-Butyloxycarbonyl-[alpha Amino isobutyryl-S-gamma-leucyl]2-methyl ester
• Formula: C33 H63 N5 O8
• Calculated formula: C33 H63 N5 O8
• SMILES: O(C(=O)NC(C(=O)N[C@H](CC(C)C)CCC(=O)NC(C(=O)N[C@H](CC(C)C)CCC(=O)OC)(C)C)(C)C)C(C)(C)C.O=CN(C)C
• Title of publication: Structural characterization of folded and extended conformations in peptides containing γ amino acids with proteinogenic side chains: crystal structures of γn, (αγ)nand γγδγ sequences
• Authors of publication: M. B. Reddy, Madhusudana; Basuroy, K.; Chandrappa, S.; Dinesh, B.; Vasantha, B.; A. Venkatesha, Manjunath; Balaram, P.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3319
• a: 9.901 ± 0.002 Å
• b: 10.527 ± 0.003 Å
• c: 10.553 ± 0.002 Å
• α: 100.403 ± 0.012°
• β: 106.665 ± 0.013°
• γ: 93.047 ± 0.014°
• Cell volume: 1029.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2325
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No