Information card for entry 1507042

Structure parameters

• Chemical name: 3,4:15,16-dibenzo-5,8,11,14-tetraoxa-bicyclo[16.3.1]docosa-1(21),3,15,18(22),19-pentaen-22-ol
• Formula: C26 H28 O5
• Calculated formula: C26 H28 O5
• SMILES: O1c2c(Cc3c(O)c(Cc4ccccc4OCCOCCOCC1)ccc3)cccc2
• Title of publication: Horning-crown macrocycles: novel hybrids of calixarenes and crown ethers.
• Authors of publication: Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3261 - 3264
• a: 9.7408 ± 0.0004 Å
• b: 17.4668 ± 0.0007 Å
• c: 25.7256 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4377 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2851
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No