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Information card for entry 1554874
Preview
| Coordinates | 1554874.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H30 O8 |
|---|---|
| Calculated formula | C23 H30 O8 |
| SMILES | O1[C@@]2(O[C@]3([C@@]4(O)[C@]52C(=O)C(=C(OC)[C@@]25[C@H](C(=C4C)OC)[C@]3(O[C@]12[C@@H](CC)C)O)C)C)C |
| Title of publication | Phloroglucinol heterodimers and bis-indolyl alkaloids from the sponge-derived fungus Aspergillus sp. SCSIO 41018 |
| Authors of publication | Guo, Cui; Wang, Pei; Lin, Xiuping; Salendra, Limbadri; Kong, Fandong; Liao, Shengrong; Yang, Bin; Zhou, Xuefeng; Wang, Junfeng; Liu, Yonghong |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 3053 |
| a | 8.0029 ± 0.0001 Å |
| b | 15.3468 ± 0.0003 Å |
| c | 17.8042 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2186.69 ± 0.06 Å3 |
| Cell temperature | 299.44 ± 0.1 K |
| Ambient diffraction temperature | 299.44 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0361 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554874.cif |
| 238170 | 2019-11-24 | cif/ Adding structures of 1554874 via cif-deposit CGI script. |
1554874.cif |
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Users of the data should acknowledge the original authors of the
structural data.