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Information card for entry 4038863
Preview
| Coordinates | 4038863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H21 N O2 |
|---|---|
| Calculated formula | C26 H21 N O2 |
| SMILES | O(C)c1ccc(c2cc(c3ccc(OC)cc3)cc3c2c2c([nH]3)cccc2)cc1 |
| Title of publication | Metal-Free Indole-Phenacyl Bromide Cyclization: A Regioselective Synthesis of 3,5-Diarylcarbazoles. |
| Authors of publication | Debnath, Sudipto; Das, Tuluma; Pati, Tanmay K.; Majumdar, Swapan; Maiti, Dilip K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 20 |
| Pages of publication | 13272 - 13279 |
| a | 10.676 ± 0.004 Å |
| b | 8.467 ± 0.003 Å |
| c | 11.173 ± 0.004 Å |
| α | 90° |
| β | 106.897 ± 0.004° |
| γ | 90° |
| Cell volume | 966.4 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0422 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.846 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4038863.cif |
| 258718 | 2020-11-04 | cif/ Updating files of 4038863 Original log message: Adding full bibliography for 4038863.cif. |
4038863.cif |
| 256961 | 2020-10-03 | cif/ Adding structures of 4038863 via cif-deposit CGI script. |
4038863.cif |
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Users of the data should acknowledge the original authors of the
structural data.