Information card for entry 7246981

Structure parameters

• Formula: C31 H45 N5 O11
• Calculated formula: C31 H45 N5 O11
• SMILES: [NH3+][C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])Cc1ccccc1)CCC(=O)O)C(C)C)Cc1ccccc1)CO.O.O
• Title of publication: Computation meets experiment: identification of highly efficient fibrillating peptides
• Authors of publication: Sori, Lorenzo; Pizzi, Andrea; Bergamaschi, Greta; Gori, Alessandro; Gautieri, Alfonso; Demitri, Nicola; Soncini, Monica; Metrangolo, Pierangelo
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 32
• Pages of publication: 4503 - 4510
• a: 9.724 ± 0.002 Å
• b: 33.662 ± 0.007 Å
• c: 9.966 ± 0.002 Å
• α: 90°
• β: 90.87 ± 0.03°
• γ: 90°
• Cell volume: 3261.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1172
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.62 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No