Information card for entry 7115537

Structure parameters

• Formula: C47 H52 N0 O4
• Calculated formula: C47 H52 O4
• SMILES: c12Cc3ccc4c(C(c5c4ccc(Cc4cccc(Cc(ccc1)c2OCCC)c4OCCC)c5OCCC)Cc1ccccc1)c3OCCC
• Title of publication: Regioselective alkylation of a methylene group via meta-bridging of calix[4]arenes
• Authors of publication: Petr Slavik; Hana Dvorakova; Vaclav Eigner; Pavel Lhotak
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10112
• a: 12.3671 ± 0.0007 Å
• b: 12.635 ± 0.0008 Å
• c: 13.8467 ± 0.0009 Å
• α: 77.854 ± 0.005°
• β: 63.909 ± 0.006°
• γ: 80.759 ± 0.005°
• Cell volume: 1894 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0714
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for significantly intense reflections: 1.77
• Goodness-of-fit parameter for all reflections included in the refinement: 1.64
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No