Information card for entry 7224331

Structure parameters

• Formula: C38 H32 N6 O5
• Calculated formula: C38 H32 N6 O5
• SMILES: O=C(Nc1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccccc1NC(=O)c1ccc(cc1)C#N)c1ccccc1.O1CCCC1
• 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: 12.2684 ± 0.0004 Å
• b: 20.2242 ± 0.0007 Å
• c: 13.8112 ± 0.0005 Å
• α: 90°
• β: 98.246 ± 0.002°
• γ: 90°
• Cell volume: 3391.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.2409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No