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Information card for entry 1561309
Preview
| Coordinates | 1561309.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H13 N3 O4 |
|---|---|
| Calculated formula | C18 H13 N3 O4 |
| SMILES | N1C(=O)C(n2c(nc3ccccc3c2=O)C1=O)Cc1c(O)cccc1 |
| Title of publication | 17-Hydroxybrevianamide N and Its N1-Methyl Derivative, Quinazolinones from a Soft-Coral-Derived <i>Aspergillus</i> sp. Fungus: 13<i>S</i> Enantiomers as the True Natural Products. |
| Authors of publication | Xu, Wei-Feng; Chao, Rong; Hai, Yang; Guo, Yang-Yang; Wei, Mei-Yan; Wang, Chang-Yun; Shao, Chang-Lun |
| Journal of publication | Journal of natural products |
| Year of publication | 2021 |
| a | 24.705 ± 0.004 Å |
| b | 8.3362 ± 0.0005 Å |
| c | 20.825 ± 0.003 Å |
| α | 90° |
| β | 131.76 ± 0.03° |
| γ | 90° |
| Cell volume | 3199.2 ± 1.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1595 |
| Residual factor for significantly intense reflections | 0.1284 |
| Weighted residual factors for significantly intense reflections | 0.373 |
| Weighted residual factors for all reflections included in the refinement | 0.4346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.711 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 263376 (current) | 2021-03-27 | cif/ Adding structures of 1561309 via cif-deposit CGI script. |
1561309.cif |
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Users of the data should acknowledge the original authors of the
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