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Information card for entry 1547222
Preview
| Coordinates | 1547222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 O9 S |
|---|---|
| Calculated formula | C22 H24 O9 S |
| SMILES | S(c1c2cc(cc(c3cc(OC)c(O)c(OC)c3)c2c(OC)c(O)c1O)C(=O)O)C.OC |
| Title of publication | Roseochelin B, an Algaecidal Natural Product Synthesized by the Roseobacter Phaeobacter inhibens in Response to Algal Sinapic Acid. |
| Authors of publication | Wang, Rurun; Seyedsayamdost, Mohammad R. |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 19 |
| Pages of publication | 5138 - 5141 |
| a | 8.4319 ± 0.0003 Å |
| b | 11.7976 ± 0.0004 Å |
| c | 13.0028 ± 0.0005 Å |
| α | 89.9418 ± 0.0014° |
| β | 106.386 ± 0.0012° |
| γ | 106.877 ± 0.0013° |
| Cell volume | 1182.87 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1547222.cif |
| 202806 | 2017-11-07 | cif/ Updating files of 1547221, 1547222 Original log message: Adding full bibliography for 1547221--1547222.cif. |
1547222.cif |
| 200990 | 2017-09-19 | cif/ Adding structures of 1547222 via cif-deposit CGI script. |
1547222.cif |
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Users of the data should acknowledge the original authors of the
structural data.