Information card for entry 7153515

Structure parameters

• Formula: C22 H22 N2 O2
• Calculated formula: C22 H22 N2 O2
• SMILES: O=C1NC(=O)[C@@]2(CC(C[C@]1(C2)C)(C)C#Cc1cc2ccccc2nc1)C
• Title of publication: New Rebek imide-type receptors for adenine featuring acetylene-linked ?-stacking platformsElectronic supplementary information (ESI) available: synthetic protocols, binding studies and Job plot analysis. See http://www.rsc.org/suppdata/ob/b4/b404311a/.
• Authors of publication: Faraoni, Raffaella; Blanzat, Muriel; Kubicek, Stefan; Braun, Christophe; Schweizer, W. Bernd; Gramlich, Volker; Diederich, Fran�ois
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2004
• Journal volume: 2
• Journal issue: 14
• Pages of publication: 1962 - 1964
• a: 14.9171 ± 0.0002 Å
• b: 12.9531 ± 0.0002 Å
• c: 19.9159 ± 0.0003 Å
• α: 90°
• β: 107.734 ± 0.0008°
• γ: 90°
• Cell volume: 3665.33 ± 0.09 ų
• Cell temperature: 172 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No