Information card for entry 4034260

Structure parameters

• Formula: C32 H30 O4
• Calculated formula: C32 H30 O4
• SMILES: O(c1c2Cc3cccc(c3OC)Cc3c4c5c(c(OC)c(cc5)Cc1ccc2)Cc4c(OC)cc3)C
• Title of publication: Rearrangement of meta-Bridged Calix[4]arenes Promoted by Internal Strain.
• Authors of publication: Slavík, Petr; Krupička, Martin; Eigner, Václav; Vrzal, Lukáš; Dvořáková, Hana; Lhoták, Pavel
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4229 - 4235
• a: 13.8863 ± 0.0003 Å
• b: 7.2827 ± 0.0002 Å
• c: 24.0141 ± 0.0005 Å
• α: 90°
• β: 101.573 ± 0.0007°
• γ: 90°
• Cell volume: 2379.17 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No