Information card for entry 4037830

Structure parameters

• Common name: KU-2-127
• Formula: C40 H30 N2 O4
• Calculated formula: C40 H30 N2 O4
• SMILES: C(=O)(c1ccc(C#Cc2ccc(cc2)N(C(=O)c2ccccc2)C)cc1)N(c1ccc(C#Cc2ccc(C(=O)OC)cc2)cc1)C
• Title of publication: Development of Helical Aromatic Amide Foldamers with a Diphenylacetylene Backbone.
• Authors of publication: Urushibara, Ko; Yamada, Tatsunori; Yokoyama, Akihiro; Mori, Hirotoshi; Masu, Hyuma; Azumaya, Isao; Kagechika, Hiroyuki; Yokozawa, Tsutomu; Tanatani, Aya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 7.7894 ± 0.0013 Å
• b: 9.2514 ± 0.0015 Å
• c: 23.546 ± 0.004 Å
• α: 79.555 ± 0.003°
• β: 88.839 ± 0.003°
• γ: 69.208 ± 0.002°
• Cell volume: 1558.2 ± 0.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0931
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No