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Information card for entry 1519323
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Coordinates | 1519323.cif |
---|
Formula | C23 H26 O8 |
---|---|
Calculated formula | C23 H26 O8 |
SMILES | COc1cc(cc(c1OC)OC)[C@H]1[C@H]2[C@@H](C(=O)O1)[C@@H](c1ccc(c(c1)OC)OC)OC2.COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2[C@H](C(=O)O1)[C@H](c1ccc(c(c1)OC)OC)OC2 |
Title of publication | (1S*,4S*,5R*,8R*)-8-(3,4-Dimethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-3,7- dioxabicyclo(3.3.0)octan-2-one |
Authors of publication | Hursthouse, Michael B.; Light, Mark E. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 2001 |
Pages of publication | 113 |
a | 11.839 ± 0.002 Å |
b | 8.0773 ± 0.001 Å |
c | 22.695 ± 0.004 Å |
α | 90° |
β | 91.84 ± 0.03° |
γ | 90° |
Cell volume | 2169.1 ± 0.6 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.2721 |
Residual factor for significantly intense reflections | 0.0864 |
Weighted residual factors for significantly intense reflections | 0.2145 |
Weighted residual factors for all reflections included in the refinement | 0.3345 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.811 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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