Information card for entry 1505423

Structure parameters

• Formula: C73 H82.5 N1.5 O11
• Calculated formula: C73 H78 N1.5 O11
• SMILES: c12c3cc(cc1C(=O)c1c(c(cc(c1)C(C)(C)C)C(=O)c1c(c(cc(c1)C(C)(C)C)C(=O)c1c(c(cc(c1)C(C)(C)C)C(=O)c1c(c(cc(c1)C(C)(C)C)C(=O)c1c(c(cc(c1)C(C)(C)C)C3=O)OC)OC)OC)OC)O2)C(C)(C)C.C(#N)C.C(#N)C
• Title of publication: Intramolecular SNAr reactions in a large-ring ketocalix[6]arene.
• Authors of publication: Kogan, Katerina; Biali, Silvio E.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 2393 - 2396
• a: 14.665 ± 0.004 Å
• b: 18.699 ± 0.005 Å
• c: 25.185 ± 0.007 Å
• α: 96.674 ± 0.005°
• β: 94.722 ± 0.005°
• γ: 97.918 ± 0.005°
• Cell volume: 6760 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1159
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.2643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No