Information card for entry 7054693

Structure parameters

• Common name: Boc-[Gamma-R-Val]4-OMe
• Chemical name: t-Butyloxycarbonyl-[R-gamma-Valyl]4-methyl ester
• Formula: C34 H64 N4 O7
• Calculated formula: C34 H64 N4 O7
• SMILES: O=C(N[C@H](CCC(=O)N[C@@H](C(C)C)CCC(=O)OC)C(C)C)CC[C@@H](NC(=O)CC[C@@H](NC(=O)OC(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: 5.1182 ± 0.0003 Å
• b: 50.153 ± 0.003 Å
• c: 7.4046 ± 0.0004 Å
• α: 90°
• β: 97.675 ± 0.004°
• γ: 90°
• Cell volume: 1883.68 ± 0.19 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: 0.1048
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No