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Information card for entry 2242186
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| Coordinates | 2242186.cif |
|---|---|
| Structure factors | 2242186.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Dibromo Methoxy Seselin (DBMS) |
|---|---|
| Chemical name | <i>rac</i>-(9<i>S</i>,10<i>R</i>)-3,9-Dibromo-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-<i>h</i>]chromen-2(8<i>H</i>)-one |
| Formula | C15 H14 Br2 O4 |
| Calculated formula | C15 H14 Br2 O4 |
| SMILES | Br[C@H]1C(Oc2c([C@@H]1OC)c1oc(=O)c(Br)cc1cc2)(C)C.Br[C@@H]1C(Oc2c([C@H]1OC)c1oc(=O)c(Br)cc1cc2)(C)C |
| Title of publication | Crystal structure of dibromomethoxyseselin (DBMS), a photobiologically active pyranocoumarin |
| Authors of publication | Bauri, A. K.; Foro, Sabine; Rahman, A. F. M. M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 5 |
| Pages of publication | 774 - 776 |
| a | 7.119 ± 0.001 Å |
| b | 8.519 ± 0.001 Å |
| c | 13.366 ± 0.002 Å |
| α | 105.34 ± 0.02° |
| β | 90.45 ± 0.01° |
| γ | 103.38 ± 0.02° |
| Cell volume | 758.4 ± 0.2 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299 ± 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 | 0.0535 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.849 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242186.cif 2242186.hkl |
| 199156 | 2017-07-25 | cif/ hkl/ Adding structures of 2242186 via cif-deposit CGI script. |
2242186.cif 2242186.hkl |
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Users of the data should acknowledge the original authors of the
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