Information card for entry 1505364

Structure parameters

• Formula: C77 H91 Cl3 O9
• Calculated formula: C77 H82 Cl3 O9
• SMILES: c1(c2cc(cc1[C@@](c1c(c(cc(c1)C(C)(C)C)[C@@](c1c(c(cc(c1)C(C)(C)C)[C@@](c1c(c(cc(c1)C(C)(C)C)[C@@]2(c1ccccc1)O)OC)(c1ccccc1)O)OC)(c1ccccc1)O)OC)(c1ccccc1)O)C(C)(C)C)OC.C(Cl)(Cl)Cl.C(C)OCC
• Title of publication: Tetraaddition of PhLi to a ketocalixarene derivative.
• Authors of publication: Kuno, Lev; Seri, Noa; Biali, Silvio E.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 1577 - 1580
• a: 23.5483 ± 0.0014 Å
• b: 11.9852 ± 0.0007 Å
• c: 26.1138 ± 0.0015 Å
• α: 90°
• β: 108.463 ± 0.001°
• γ: 90°
• Cell volume: 6990.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No