Information card for entry 7150417

Structure parameters

• Common name: Boc-betaPhe-NHMe
• Formula: C16 H24 N2 O3
• Calculated formula: C16 H24 N2 O3
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)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: 20.536 ± 0.012 Å
• b: 5.165 ± 0.003 Å
• c: 16.872 ± 0.01 Å
• α: 90°
• β: 109.824 ± 0.009°
• γ: 90°
• Cell volume: 1683.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.121
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No