Information card for entry 7155583

Structure parameters

• Formula: C21 H32 N2 O5
• Calculated formula: C21 H32 N2 O5
• SMILES: O(C(=O)N[C@@H](C(=O)N[C@H](C(=O)OC)CC(C)C)Cc1ccccc1)C(C)(C)C
• 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: 10.8333 ± 0.0004 Å
• b: 18.5688 ± 0.0006 Å
• c: 11.5795 ± 0.0004 Å
• α: 90°
• β: 104.444 ± 0.004°
• γ: 90°
• Cell volume: 2255.72 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No