Information card for entry 4023870

Structure parameters

• Formula: C37 H45 N O14
• Calculated formula: C37 H45 N O14
• SMILES: c12ccc3c(c1)OCCOCCOCCOCCOc1c(ccc(c1)COC(=O)c1cccc(C(=O)OC2)n1)OCCOCCOCCOCCO3
• Title of publication: High-Yielding, Regiospecific Synthesis of cis(4,4')-Di(carbomethoxybenzo)-30-crown-10, Its Conversion to a Pyridyl Cryptand and Strong Complexation of 2,2'- and 4,4'-Bipyridinium Derivatives
• Authors of publication: Adam M.-P. Pederson; Elizabeth M. Ward; Daniel V. Schoonover; Carla Slebodnick; Harry W. Gibson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9094 - 9101
• a: 11.3377 ± 0.0008 Å
• b: 12.6716 ± 0.0008 Å
• c: 14.0225 ± 0.0009 Å
• α: 73.219 ± 0.006°
• β: 87.759 ± 0.005°
• γ: 64.149 ± 0.007°
• Cell volume: 1726.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No