Information card for entry 4037829

Structure parameters

• Formula: C31 H26 Cl2 N2 O2
• Calculated formula: C31 H26 Cl2 N2 O2
• SMILES: ClCCl.O=C(N(c1ccc(cc1)C#Cc1ccc(cc1)C(=O)N(c1ccccc1)C)C)c1ccccc1
• 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: 7.6568 ± 0.0017 Å
• b: 15.768 ± 0.003 Å
• c: 22.082 ± 0.005 Å
• α: 90°
• β: 96.89 ± 0.004°
• γ: 90°
• Cell volume: 2646.8 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.1725
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1851
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No