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Information card for entry 7121284
Preview
| Coordinates | 7121284.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H24 Br N O4 |
|---|---|
| Calculated formula | C24 H24 Br N O4 |
| SMILES | Brc1ccc([C@@]23c4c(N[C@@]2([C@@H](C23CC2)C(=O)OCC)C(=O)OCC)cccc4)cc1.Brc1ccc([C@]23c4c(N[C@]2([C@H](C23CC2)C(=O)OCC)C(=O)OCC)cccc4)cc1 |
| Title of publication | An atmosphere and light tuned highly diastereoselective synthesis of cyclobuta/penta[b]indoles from aniline-tethered alkylidenecyclopropanes with alkynes. |
| Authors of publication | Cao, Bo; Wei, Yin; Shi, Min |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 23 |
| Pages of publication | 2870 - 2873 |
| a | 9.1087 ± 0.0012 Å |
| b | 9.6236 ± 0.0013 Å |
| c | 13.9209 ± 0.0018 Å |
| α | 106.948 ± 0.003° |
| β | 95.031 ± 0.003° |
| γ | 99.718 ± 0.003° |
| Cell volume | 1138.3 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0859 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121284.cif |
| 228449 | 2019-11-17 | cif/ Updating files of 7121284, 7121285, 7121286, 7121287, 7121288 Original log message: Adding full bibliography for 7121284--7121288.cif. |
7121284.cif |
| 206406 | 2018-02-14 | cif/ Adding structures of 7121284, 7121285, 7121286, 7121287, 7121288 via cif-deposit CGI script. |
7121284.cif |
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Users of the data should acknowledge the original authors of the
structural data.