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Information card for entry 1553383
Preview
| Coordinates | 1553383.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H14 O5 |
|---|---|
| Calculated formula | C11 H14 O5 |
| SMILES | o1c(c(c(OC)cc1=O)CCCC(=O)O)C |
| Title of publication | Spiro-Phthalides and Isocoumarins Isolated from the Marine-Sponge-Derived Fungus Setosphaeria sp. SCSIO41009. |
| Authors of publication | Pang, Xiaoyan; Lin, Xiuping; Yang, Jie; Zhou, Xuefeng; Yang, Bin; Wang, Junfeng; Liu, Yonghong |
| Journal of publication | Journal of natural products |
| Year of publication | 2018 |
| Journal volume | 81 |
| Journal issue | 8 |
| Pages of publication | 1860 - 1868 |
| a | 4.2311 ± 0.0006 Å |
| b | 13.8888 ± 0.0018 Å |
| c | 18.56 ± 0.002 Å |
| α | 90° |
| β | 91.894 ± 0.013° |
| γ | 90° |
| Cell volume | 1090.1 ± 0.2 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0844 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.1889 |
| Weighted residual factors for all reflections included in the refinement | 0.2162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| 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. |
1553383.cif |
| 234206 | 2019-11-23 | cif/ Adding structures of 1553383 via cif-deposit CGI script. |
1553383.cif |
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Users of the data should acknowledge the original authors of the
structural data.