Information card for entry 7155584

Structure parameters

• Formula: C21 H32 N2 O5
• Calculated formula: C21 H32 N2 O5
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)OC
• Title of publication: Synthesis and structural investigation of 2-aminomethyl-3-(4-methoxy-phenyl)-propionic acid containing peptide analogue of amyloidogenic AS(6-7) sequence: Inhibition of fibril formation
• Authors of publication: Paikar, Arpita; Debnath, Mintu; Podder, Debasish; Sasmal, Supriya; Haldar, Debasish
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 25.1584 ± 0.0008 Å
• b: 25.1584 ± 0.0008 Å
• c: 24.8801 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13637.9 ± 0.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No