Information card for entry 7221967

Structure parameters

• Formula: C33 H46 N4 O6
• Calculated formula: C33 H46 N4 O6
• SMILES: O=C(NC1CCCCC1)N(C(=O)c1cc(NC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)ccc1)C1CCCCC1.OC
• Title of publication: Solvent assisted structural diversity: supramolecular sheet and double helix of a short aromatic γ-peptide
• Authors of publication: Sarkar, Rajib; Debnath, Mintu; Maji, Krishnendu; HALDAR, DEBASISH
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.37131 ± 0.00017 Å
• b: 25.5346 ± 0.0004 Å
• c: 13.2574 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3172.4 ± 0.09 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0409
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No