Information card for entry 7151809

Structure parameters

• Common name: methyl-2-(2-(tert-butoxycarbonylamino)-3-methylbutanamido)-3-phenylpropanoate
• Formula: C20 H30 N2 O5
• Calculated formula: C20 H30 N2 O5
• SMILES: O(C(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)C(C)C
• Title of publication: An amyloid-like fibril-forming supramolecular cross-β-structure of a model peptide: a crystallographic insight.
• Authors of publication: Maity, Sibaprasad; Kumar, Pankaj; Haldar, Debasish
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3787 - 3791
• a: 5.1057 ± 0.0005 Å
• b: 10.2051 ± 0.0012 Å
• c: 40.956 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2134 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No