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Information card for entry 2243992
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| Coordinates | 2243992.cif |
|---|---|
| Structure factors | 2243992.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,6-Dibromo-2,3,3-trimethyl-3<i>H</i>-indole |
|---|---|
| Formula | C11 H11 Br2 N |
| Calculated formula | C11 H11 Br2 N |
| SMILES | Brc1cc2N=C(C(c2c(Br)c1)(C)C)C |
| Title of publication | Crystal structures and Hirshfeld analysis of 4,6-dibromoindolenine and its quaternized salt |
| Authors of publication | Konovalova, Irina S.; Shishkina, Svitlana V.; Kobzev, Dmytro; Semenova, Olha; Tatarets, Anatoliy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 1203 - 1207 |
| a | 8.7761 ± 0.0005 Å |
| b | 11.3876 ± 0.0007 Å |
| c | 11.8654 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1185.81 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271912 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2243992, 2243993 via cif-deposit CGI script. |
2243992.cif 2243992.hkl |
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Users of the data should acknowledge the original authors of the
structural data.