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Information card for entry 1554876
Preview
| Coordinates | 1554876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H27 N2 O4.5 |
|---|---|
| Calculated formula | C29 H27 N2 O4.5 |
| SMILES | O=C1C(=C(c2c[nH]c3c2cccc3)C(=O)C(=C1c1c([nH]c2c1cccc2)C(C=C)(C)C)OC)OC.O |
| 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 | 14.3037 ± 0.0001 Å |
| b | 14.0845 ± 0.0001 Å |
| c | 23.7866 ± 0.0002 Å |
| α | 90° |
| β | 91.922 ± 0.001° |
| γ | 90° |
| Cell volume | 4789.36 ± 0.06 Å3 |
| Cell temperature | 104 ± 7 K |
| Ambient diffraction temperature | 104 ± 7 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1554876.cif |
| 275434 | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1554876.cif |
| 238172 | 2019-11-24 | cif/ Adding structures of 1554876 via cif-deposit CGI script. |
1554876.cif |
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Users of the data should acknowledge the original authors of the
structural data.