Information card for entry 1506320

Structure parameters

• Chemical name: Boc-(S,S)-c3diPhe-(R,R)-c3diPhe-NHiPr
• Formula: C40 H43 N3 O4
• Calculated formula: C40 H43 N3 O4
• SMILES: C(C)(C)(C)OC(=O)NC1([C@@H]([C@H]1c1ccccc1)c1ccccc1)C(=O)NC1([C@H]([C@@H]1c1ccccc1)c1ccccc1)C(=O)NC(C)C
• Title of publication: A helical, aromatic, peptide nanotube.
• Authors of publication: Crisma, Marco; Toniolo, Claudio; Royo, Soledad; Jiménez, Ana I; Cativiela, Carlos
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 6091 - 6094
• a: 23.721 ± 0.003 Å
• b: 23.721 ± 0.003 Å
• c: 12.93 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6300.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No