Information card for entry 7224320

Structure parameters

• Formula: C33 H25 N5 O4
• Calculated formula: C33 H25 N5 O4
• SMILES: O=C(Nc1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1
• Title of publication: Conformational properties and folding analysis of a series of seven oligoamide foldamers
• Authors of publication: Suhonen, Aku; Kortelainen, Minna; Nauha, Elisa; Yliniemelä-Sipari, Sanna; Pihko, Petri M.; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2005
• a: 13.0733 ± 0.0002 Å
• b: 16.7932 ± 0.0003 Å
• c: 19.0162 ± 0.0002 Å
• α: 91.0697 ± 0.0011°
• β: 94.1916 ± 0.0012°
• γ: 103.074 ± 0.0014°
• Cell volume: 4053.1 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No