Information card for entry 7213103

Structure parameters

• Formula: C19 H22 O5
• Calculated formula: C19 H22 O5
• SMILES: O1CCCOc2ccccc2OCC(CO)COc2ccccc12
• Title of publication: Structural and conformational studies of alcohol, diol and methyl ether derivatives of dibenzo-14-crown-4. Implications for ligand and tecton design
• Authors of publication: Olsher, Uriel; Shoham, Gil; Dalley, N. Kent; Weining, Jiang; Luboch, Elzbieta; Yu, Zong-Yuan; Knobeloch, John M.; Lee, Jong Chan; Talanov, Vladimir S.; Bartsch, Richard A.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 2557
• a: 9.621 ± 0.01 Å
• b: 9.499 ± 0.011 Å
• c: 10.262 ± 0.007 Å
• α: 90°
• β: 115.39 ± 0.06°
• γ: 90°
• Cell volume: 847.3 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1071
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections: 0.2268
• Weighted residual factors for significantly intense reflections: 0.2071
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No