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Information card for entry 1544980
Preview
| Coordinates | 1544980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (7aR*,12bS*)-6-Bromo-5,12b-dihydroxy-4,13-dimethoxy-7a-methyl-7H-naphth[2,1:b]fluolene-8,13-dione |
|---|---|
| Formula | C24 H19 Br O6 |
| Calculated formula | C24 H19 Br O6 |
| SMILES | Brc1c(c2c(cccc2c2c1C[C@]1([C@](C2=O)(O)c2c(C1=O)cccc2OC)C)OC)O.Brc1c(c2c(cccc2c2c1C[C@@]1([C@@](C2=O)(O)c2c(C1=O)cccc2OC)C)OC)O |
| Title of publication | Skeletal Rearrangements of Polycyclic α-Ketols. |
| Authors of publication | Kawamura, Moe; Kamo, Shogo; Azuma, Shuhei; Kubo, Konomi; Sasamori, Takahiro; Tokitoh, Norihiro; Kuramochi, Kouji; Tsubaki, Kazunori |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 2 |
| Pages of publication | 301 - 303 |
| a | 15.3377 ± 0.0002 Å |
| b | 7.8683 ± 0.0001 Å |
| c | 16.5282 ± 0.0003 Å |
| α | 90° |
| β | 100.698 ± 0.0006° |
| γ | 90° |
| Cell volume | 1959.98 ± 0.05 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0295 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0697 |
| Weighted residual factors for all reflections included in the refinement | 0.0712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544980.cif |
| 191384 | 2017-02-04 | cif/ Updating files of 1544980, 1544981 Original log message: Adding full bibliography for 1544980--1544981.cif. |
1544980.cif |
| 189780 | 2017-01-04 | cif/ Adding structures of 1544980 via cif-deposit CGI script. |
1544980.cif |
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Users of the data should acknowledge the original authors of the
structural data.