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Information card for entry 1555293
Preview
| Coordinates | 1555293.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H7 N O2 |
|---|---|
| Calculated formula | C9 H7 N O2 |
| SMILES | O=C(O)c1c2ccccc2[nH]c1 |
| Title of publication | Pseudellones A-C, Three Alkaloids from the Marine-Derived Fungus Pseudallescheria ellipsoidea F42-3. |
| Authors of publication | Liu, Wei; Li, Hou-Jin; Xu, Meng-Yang; Ju, Ying-Chen; Wang, Lai-You; Xu, Jun; Yang, De-Po; Lan, Wen-Jian |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 21 |
| Pages of publication | 5156 - 5159 |
| a | 4.4189 ± 0.00005 Å |
| b | 10.48312 ± 0.00013 Å |
| c | 16.03096 ± 0.00017 Å |
| α | 90° |
| β | 95.3299 ± 0.001° |
| γ | 90° |
| Cell volume | 739.405 ± 0.015 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
1555293.cif |
| 238440 | 2019-11-24 | cif/ Adding structures of 1555293 via cif-deposit CGI script. |
1555293.cif |
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Users of the data should acknowledge the original authors of the
structural data.