Information card for entry 7054691

Structure parameters

• Common name: Boc-[Gamma-R-Val]3-NHMe
• Chemical name: t-Butyloxycarbonyl-[R-gamma-valyl]3-N-methyl amide
• Formula: C27 H52 N4 O5
• Calculated formula: C27 H52 N4 O5
• SMILES: O(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)NC)C(C)C)C(C)C)C(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: 5.0056 ± 0.0014 Å
• b: 15.829 ± 0.004 Å
• c: 20.317 ± 0.005 Å
• α: 90°
• β: 93.452 ± 0.018°
• γ: 90°
• Cell volume: 1606.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.3121
• Residual factor for significantly intense reflections: 0.1433
• Weighted residual factors for significantly intense reflections: 0.3135
• Weighted residual factors for all reflections included in the refinement: 0.3742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No