Information card for entry 4023528

Structure parameters

• Formula: C45 H32 O4
• Calculated formula: C45 H32 O4
• SMILES: O1CC2(COc3c(c4c1ccc1c4cccc1)c1ccccc1cc3)COc1c(c3ccccc3cc1)c1c(OC2)ccc2c1cccc2
• Title of publication: Synthesis and Structure of Spirocyclic Tetraethers Derived from [1,1'-Binaphthalene]-2,2'-diol and Pentaerythritol
• Authors of publication: Tao Tu; Thierry Maris; James D. Wuest
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 5255 - 5263
• a: 13.8546 ± 0.0011 Å
• b: 15.2258 ± 0.0014 Å
• c: 15.5191 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3273.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No