Information card for entry 7224322

Structure parameters

• Formula: C35 H27 D6 N5 O6 S
• Calculated formula: C35 H27 D6 N5 O6 S
• SMILES: O=C(Nc1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1.S(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].O
• 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: 14.5114 ± 0.0007 Å
• b: 19.1956 ± 0.0007 Å
• c: 11.3102 ± 0.0004 Å
• α: 90°
• β: 97.975 ± 0.004°
• γ: 90°
• Cell volume: 3120 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No