Information card for entry 7150415

Structure parameters

• Common name: Boc-betaAla-NHMe
• Formula: C10 H20 N2 O3
• Calculated formula: C10 H20 N2 O3
• SMILES: CC(C)(C)OC(=O)N[C@@H](C)CC(=O)NC
• Title of publication: Aggregation modes in sheets formed by protected beta-amino acids and beta-peptides.
• Authors of publication: Sengupta, Anindita; Roy, Rituparna S.; Sabareesh, Varatharajan; Shamala, Narayanaswamy; Balaram, Padmanabhan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1166 - 1173
• a: 5.104 ± 0.0015 Å
• b: 9.469 ± 0.003 Å
• c: 13.78 ± 0.004 Å
• α: 80.141 ± 0.005°
• β: 86.042 ± 0.005°
• γ: 89.932 ± 0.005°
• Cell volume: 654.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0544
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No