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Information card for entry 7127382
Preview
| Coordinates | 7127382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N2 |
|---|---|
| Calculated formula | C19 H16 N2 |
| SMILES | n1(c2c(c3ccccc3)cnc(c2c2c1cccc2)C)C |
| Title of publication | γ-Carboline synthesis enabled by Rh(iii)-catalysed regioselective C-H annulation. |
| Authors of publication | Jiang, Bo; Jia, Jingwen; Sun, Yufei; Wang, Yichun; Zeng, Jing; Bu, Xiubin; Shi, Liangliang; Sun, Xiaoying; Yang, Xiaobo |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2020 |
| Journal volume | 56 |
| Journal issue | 87 |
| Pages of publication | 13389 - 13392 |
| a | 17.2098 ± 0.0016 Å |
| b | 7.3662 ± 0.0007 Å |
| c | 22.672 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2874.1 ± 0.5 Å3 |
| Cell temperature | 289 ± 2 K |
| Ambient diffraction temperature | 289 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.141 |
| 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. |
7127382.cif |
| 260712 | 2021-01-07 | cif/ Updating files of 7127382, 7127383 Original log message: Adding full bibliography for 7127382--7127383.cif. |
7127382.cif |
| 257191 | 2020-10-06 | cif/ Adding structures of 7127382, 7127383 via cif-deposit CGI script. |
7127382.cif |
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Users of the data should acknowledge the original authors of the
structural data.