Information card for entry 7150420

Structure parameters

• Common name: Boc-betaPro-OH
• Formula: C11 H19 N O4
• Calculated formula: C11 H19 N O4
• SMILES: CC(C)(C)OC(=O)N1[C@@H](CCC1)CC(=O)O
• 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: 5.989 ± 0.002 Å
• b: 6.651 ± 0.002 Å
• c: 8.661 ± 0.003 Å
• α: 70.749 ± 0.005°
• β: 77.415 ± 0.005°
• γ: 86.976 ± 0.005°
• Cell volume: 317.81 ± 0.18 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: 0.0589
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No