Information card for entry 1555281

Structure parameters

• Common name: Boc-bV(CH2COOEt)-bL(CH2COOEt)-bV(CH2COOEt)-OBn
• Chemical name: Boc-bV(CH2COOEt)-bL(CH2COOEt)-bV(CH2COOEt)-OBn
• Formula: C43 H69 N3 O12
• Calculated formula: C43 H69 N3 O12
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(C)C)[C@H](CC(=O)OCC)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)OCC)C(=O)N[C@H]([C@H](CC(=O)OCC)C(=O)OCc1ccccc1)C(C)C
• Title of publication: γ- and β-Peptide Foldamers from Common Multifaceted Building Blocks: Synthesis and Structural Characterization.
• Authors of publication: Ganesh Kumar, Mothukuri; Gopi, Hosahudya N.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4738 - 4741
• a: 11.226 ± 0.002 Å
• b: 12.666 ± 0.002 Å
• c: 33.431 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4753.5 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1533
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No