Information card for entry 7150074

Structure parameters

• Common name: HW-trans-24C8
• Formula: C28 H36 O12
• Calculated formula: C28 H36 O12
• SMILES: c12ccc(cc1OCCOCCOCCOc1ccc(cc1OCCOCCOCCO2)C(=O)OC)C(=O)OC
• Title of publication: Regioselective routes to disubstituted dibenzo crown ethers and their complexations.
• Authors of publication: Gibson, Harry W.; Wang, Hong; Bonrad, Klaus; Jones, Jason W.; Slebodnick, Carla; Zackharov, Lev N.; Rheingold, Arnold L.; Habenicht, Bradley; Lobue, Peter; Ratliff, Amy E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 2114 - 2121
• a: 13.8926 ± 0.0014 Å
• b: 12.4235 ± 0.0011 Å
• c: 8.2043 ± 0.0008 Å
• α: 90°
• β: 105.243 ± 0.009°
• γ: 90°
• Cell volume: 1366.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No