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Information card for entry 4037692
Preview
| Coordinates | 4037692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 Br N2 O2 S |
|---|---|
| Calculated formula | C18 H13 Br N2 O2 S |
| SMILES | n1c2ccccc2c2c(c1Br)n(cc2)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Total Syntheses of the 3H-Pyrrolo[2,3-c]quinolone-containing Alkaloids Marinoquinolines A-F, K and Aplidiopsamine A Using a Palladium-catalysed Ullmann Cross-coupling/Reductive Cyclization Pathway. |
| Authors of publication | Bolte, Benoit; Bryan, Christopher S.; Sharp, Phillip P.; Sayyahi, Soheil; Rihouey, Charly; Kendrick, Amy; Lan, Ping; Banwell, Martin G.; Jackson, Colin J.; Fraser, Nicholas J.; Willis, Anthony C.; Ward, James S. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| a | 15.3482 ± 0.0006 Å |
| b | 5.9203 ± 0.0002 Å |
| c | 17.8258 ± 0.0007 Å |
| α | 90° |
| β | 90.31 ± 0.003° |
| γ | 90° |
| Cell volume | 1619.73 ± 0.11 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for all reflections | 0.0911 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0911 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0073 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.