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Information card for entry 1544981
Preview
| Coordinates | 1544981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 6-Bromo-7a-methyl-7,7a-dihydro-5H-dibenzo[b,g]fluorene-5,8,13-trione |
|---|---|
| Formula | C22 H13 Br O3 |
| Calculated formula | C22 H13 Br O3 |
| SMILES | c12ccccc1C(=O)C1=C3C(=C(Br)C(=O)c4c3cccc4)CC1(C2=O)C |
| 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 | 6.9248 ± 0.0004 Å |
| b | 10.1578 ± 0.0006 Å |
| c | 12.5321 ± 0.0006 Å |
| α | 75.761 ± 0.003° |
| β | 75.876 ± 0.005° |
| γ | 79.427 ± 0.005° |
| Cell volume | 821.43 ± 0.08 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0479 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
1544981.cif |
| 191384 | 2017-02-04 | cif/ Updating files of 1544980, 1544981 Original log message: Adding full bibliography for 1544980--1544981.cif. |
1544981.cif |
| 189781 | 2017-01-04 | cif/ Adding structures of 1544981 via cif-deposit CGI script. |
1544981.cif |
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Users of the data should acknowledge the original authors of the
structural data.