Information card for entry 1555092

Structure parameters

• Formula: C46 H40 O8
• Calculated formula: C46 H40 O8
• SMILES: c12cccc(Cc3cccc(Cc4cccc(Cc5cccc(C1)c5O)c4OCC(=O)OCc1ccccc1)c3O)c2OCC(=O)OCc1ccccc1
• Title of publication: Constructing bridged multifunctional calixarenes by intramolecular indole coupling
• Authors of publication: Bolshchikov, Boris; Volkov, Sergey; Sokolova, Daria; Gorbunov, Alexander; Serebryannikova, Alina; Gloriozov, Igor; Cheshkov, Dmitry; Bezzubov, Stanislav; Chung, Wen-Sheng; Kovalev, Vladimir; Vatsouro, Ivan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3327
• a: 10.1647 ± 0.0009 Å
• b: 17.2468 ± 0.0015 Å
• c: 20.8692 ± 0.0018 Å
• α: 90°
• β: 101.136 ± 0.002°
• γ: 90°
• Cell volume: 3589.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 3
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No