Information card for entry 7054694

Structure parameters

• Common name: Boc-Gamma-S-Val-Gamma-R-Val-OMe
• Chemical name: t-Butyloxycarbonyl-gamma-S-Valyl-gamma-R-Valyl-methyl ester
• Formula: C20 H38 N2 O5
• Calculated formula: C20 H38 N2 O5
• SMILES: O=C(N[C@@H](C(C)C)CCC(=O)OC)CC[C@H](NC(=O)OC(C)(C)C)C(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: 28.9383 ± 0.0008 Å
• b: 5.1419 ± 0.0001 Å
• c: 18.4128 ± 0.0005 Å
• α: 90°
• β: 120.323 ± 0.001°
• γ: 90°
• Cell volume: 2364.96 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No