Information card for entry 1505421

Structure parameters

• Formula: C84 H93 N3 O18
• Calculated formula: C84 H90 N3 O18
• SMILES: c1(c2cc(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)C2=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(C)(C)C)OC(=O)C.CC#N.CC#N.CC#N
• 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: 12.231 ± 0.003 Å
• b: 14.444 ± 0.004 Å
• c: 23.916 ± 0.006 Å
• α: 82.718 ± 0.006°
• β: 87.233 ± 0.006°
• γ: 69.734 ± 0.005°
• Cell volume: 3931.5 ± 1.8 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 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: 0.1817
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.73
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No