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Information card for entry 7116298
Preview
| Coordinates | 7116298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 20120034 |
|---|---|
| Chemical name | 3aa |
| Formula | C32 H23 N3 O4 |
| Calculated formula | C32 H23 N3 O4 |
| SMILES | O(C)C(=O)c1ccc(c2cc(c3ccc(C(=O)OC)cc3)c3c(n(c4c3cccc4)c3ncccn3)c2)cc1 |
| Title of publication | Rhodium(iii)-catalyzed C-H activation and intermolecular annulation with terminal alkynes: from indoles to carbazoles. |
| Authors of publication | Jia, Jinlong; Shi, Jingjing; Zhou, Jie; Liu, Xuelei; Song, Yanling; Xu, H. Eric; Yi, Wei |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 14 |
| Pages of publication | 2925 |
| a | 27.8 ± 0.004 Å |
| b | 8.1692 ± 0.0014 Å |
| c | 10.9466 ± 0.0018 Å |
| α | 90° |
| β | 98.172 ± 0.006° |
| γ | 90° |
| Cell volume | 2460.8 ± 0.7 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116298.cif |
| 180276 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116298.cif |
| 130948 | 2015-02-04 | cif/ Updating files of 7116298 Original log message: Adding full bibliography for 7116298.cif. |
7116298.cif |
| 129374 | 2015-01-06 | cif/ Adding structures of 7116298 via cif-deposit CGI script. |
7116298.cif |
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