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Information card for entry 7213107
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Coordinates | 7213107.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H24 O5 |
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Calculated formula | C20 H24 O5 |
SMILES | O1CCCOc2ccccc2OCC(OC)(COc2ccccc12)C |
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 | 20.295 ± 0.006 Å |
b | 8.139 ± 0.003 Å |
c | 11.205 ± 0.005 Å |
α | 90° |
β | 101.19 ± 0.02° |
γ | 90° |
Cell volume | 1815.7 ± 1.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1595 |
Residual factor for significantly intense reflections | 0.0676 |
Weighted residual factors for all reflections | 0.1747 |
Weighted residual factors for significantly intense reflections | 0.1264 |
Goodness-of-fit parameter for all reflections | 1.032 |
Goodness-of-fit parameter for significantly intense reflections | 1.163 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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