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Information card for entry 1552649
Preview
| Coordinates | 1552649.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C8 H8 N2 O3 |
|---|---|
| Calculated formula | C8 H8 N2 O3 |
| SMILES | [O-]C(=O)c1[nH+]ccc2[nH]ccc12.O |
| Title of publication | Guitarrins A-E and Aluminumguitarrin A: 5-Azaindoles from the Northwestern Pacific Marine Sponge Guitarra fimbriata. |
| Authors of publication | Guzii, Alla G.; Makarieva, Tatyana N.; Denisenko, Vladimir A.; Gerasimenko, Andrey V.; Udovenko, Anatoly A.; Popov, Roman S.; Dmitrenok, Pavel S.; Golotin, Vasily A.; Fedorov, Sergey N.; Grebnev, Boris B.; Stonik, Valentin A. |
| Journal of publication | Journal of natural products |
| Year of publication | 2019 |
| Journal volume | 82 |
| Journal issue | 6 |
| Pages of publication | 1704 - 1709 |
| a | 7.5101 ± 0.0003 Å |
| b | 7.2231 ± 0.0003 Å |
| c | 14.6089 ± 0.0006 Å |
| α | 90° |
| β | 99.597 ± 0.003° |
| γ | 90° |
| Cell volume | 781.39 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0798 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1552649.cif |
| 222172 | 2019-11-04 | cif/ Adding structures of 1552649 via cif-deposit CGI script. |
1552649.cif |
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Users of the data should acknowledge the original authors of the
structural data.