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Information card for entry 1547221
Preview
| Coordinates | 1547221.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H24 O10 |
|---|---|
| Calculated formula | C21 H24 O10 |
| SMILES | O(c1cc(cc(OC)c1O)c1cc(C(=O)O)cc2c1c(OC)c(O)c(OC)c2)C.O.O |
| 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 | 7.1541 ± 0.0004 Å |
| b | 12.2169 ± 0.0007 Å |
| c | 12.5923 ± 0.0007 Å |
| α | 64.384 ± 0.002° |
| β | 84.733 ± 0.003° |
| γ | 89.351 ± 0.003° |
| Cell volume | 987.72 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.1104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| 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. |
1547221.cif |
| 202806 | 2017-11-07 | cif/ Updating files of 1547221, 1547222 Original log message: Adding full bibliography for 1547221--1547222.cif. |
1547221.cif |
| 200989 | 2017-09-19 | cif/ Adding structures of 1547221 via cif-deposit CGI script. |
1547221.cif |
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Users of the data should acknowledge the original authors of the
structural data.