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Information card for entry 1547579
Preview
| Coordinates | 1547579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H18 O7 |
|---|---|
| Calculated formula | C27 H18 O7 |
| SMILES | O=C1C=Cc2ccc(c3c2c1cc1c3c2c(cc1OC(=O)C)cc(cc2)OC(=O)C)OC(=O)C |
| Title of publication | Formation of Phenalenone Skeleton by an Unusual Rearrangement Reaction. |
| Authors of publication | Sasaki, Sayaka; Azuma, Eriko; Sasamori, Takahiro; Tokitoh, Norihiro; Kuramochi, Kouji; Tsubaki, Kazunori |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4846 - 4849 |
| a | 5.539 ± 0.0002 Å |
| b | 15.1853 ± 0.0006 Å |
| c | 24.1953 ± 0.0012 Å |
| α | 90° |
| β | 91.286 ± 0.001° |
| γ | 90° |
| Cell volume | 2034.59 ± 0.15 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.107 |
| Residual factor for significantly intense reflections | 0.0739 |
| Weighted residual factors for significantly intense reflections | 0.1825 |
| Weighted residual factors for all reflections included in the refinement | 0.2061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201730 (current) | 2017-10-05 | cif/ Adding structures of 1547579 via cif-deposit CGI script. |
1547579.cif |
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Users of the data should acknowledge the original authors of the
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