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Information card for entry 2100222
Preview
| Coordinates | 2100222.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 5,7-dihydro-1,2,3,9,10,11-hexamethoxydibenzo[c,e]oxepine |
|---|---|
| Formula | C20 H24 O7 |
| Calculated formula | C20 H24 O7 |
| SMILES | COc1c2c(COCc3c2c(OC)c(c(c3)OC)OC)cc(c1OC)OC |
| Title of publication | Fine-tuning of biaryl dihedral angles: structural characterization of five homologous three-atom bridged biphenyls by X-ray crystallography |
| Authors of publication | Edwards, David J.; Pritchard, Robin G.; Wallace, Timothy W. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 3 |
| Pages of publication | 335 - 345 |
| a | 15.3519 ± 0.0004 Å |
| b | 10.4044 ± 0.0003 Å |
| c | 11.8506 ± 0.0004 Å |
| α | 90° |
| β | 109.607 ± 0.002° |
| γ | 90° |
| Cell volume | 1783.11 ± 0.09 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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