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Information card for entry 4033868
Preview
| Coordinates | 4033868.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H22 N2 O3 |
|---|---|
| Calculated formula | C27 H22 N2 O3 |
| SMILES | O=C1c2c(N=C1c1n(c3c(c1c1ccccc1)cccc3)C(=O)OC(C)(C)C)cccc2 |
| Title of publication | Desymmetrization Reactions of Indigo with Grignard Reagents for the Synthesis of Selective Antiplasmodial [1<i>H</i>,3'<i>H</i>]-3-Aryl-2,2'-diindol-3'-ones. |
| Authors of publication | Butler, Nicholas M.; Bremner, John B.; Willis, Anthony C.; Lucantoni, Leonardo; Avery, Vicky M.; Keller, Paul A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 11228 - 11239 |
| a | 9.4461 ± 0.0001 Å |
| b | 10.2612 ± 0.0001 Å |
| c | 23.0912 ± 0.0002 Å |
| α | 90° |
| β | 100.49 ± 0.0008° |
| γ | 90° |
| Cell volume | 2200.78 ± 0.04 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for all reflections | 0.0895 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0004 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033868.cif |
| 222445 | 2019-11-04 | cif/ Adding structures of 4033868 via cif-deposit CGI script. |
4033868.cif |
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Users of the data should acknowledge the original authors of the
structural data.