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Information card for entry 4033206
Preview
| Coordinates | 4033206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H22 Br N O3 |
|---|---|
| Calculated formula | C26 H22 Br N O3 |
| SMILES | Brc1cc2c(c([nH]c2cc1)CC(=O)OC)C(CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Cascade Synthesis of 3-Functionalized Indoles from Nitrones and their Conversion to Cycloheptanone-Fused Indoles. |
| Authors of publication | Kroc, Michelle A.; Prajapati, Ami; Wink, Donald J.; Anderson, Laura L. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| a | 8.959 ± 0.002 Å |
| b | 10.712 ± 0.003 Å |
| c | 11.971 ± 0.003 Å |
| α | 98.262 ± 0.004° |
| β | 97.066 ± 0.004° |
| γ | 100.438 ± 0.004° |
| Cell volume | 1104.9 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0643 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.843 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203646 (current) | 2017-11-28 | cif/ Adding structures of 4033206 via cif-deposit CGI script. |
4033206.cif |
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Users of the data should acknowledge the original authors of the
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