Information card for entry 1506269

Structure parameters

• Formula: C62 H88 Cl Na O20
• Calculated formula: C62 H88 Cl Na O20
• SMILES: c12cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@@H]3CC)c(c1)OC)[C@@H](c1cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@H]3CC)c(c1)OC)[C@@H]2CC)CC.[Na+].O=C(C)C.C(=O)(C)C.Cl(=O)(=O)(=O)[O-].c12cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@H]3CC)c(c1)OC)[C@H](c1cc3c(cc1OC)OCCOCCOCCOCCOc1c(cc([C@@H]3CC)c(c1)OC)[C@H]2CC)CC.[Na+].O=C(C)C.C(=O)(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Novel tetramethoxy resorcinarene bis-crown ethers.
• Authors of publication: Salorinne, Kirsi; Nissinen, Maija
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 24
• Pages of publication: 5473 - 5476
• a: 33.607 ± 0.001 Å
• b: 15.5535 ± 0.0005 Å
• c: 24.7751 ± 0.0008 Å
• α: 90°
• β: 101.153 ± 0.001°
• γ: 90°
• Cell volume: 12705.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1225
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2166
• Weighted residual factors for all reflections included in the refinement: 0.252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No