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Information card for entry 2244191
Preview
| Coordinates | 2244191.cif |
|---|---|
| Structure factors | 2244191.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{5-(Bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione |
|---|---|
| Formula | C31 H29 Br N2 O4 |
| Calculated formula | C31 H29 Br N2 O4 |
| SMILES | BrCc1c(c(c(c(c1CC)CN1C(=O)c2ccccc2C1=O)CC)CN1C(=O)c2ccccc2C1=O)CC |
| Title of publication | Crystal structures of 2-[3,5-bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione and 2-{5-(bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione |
| Authors of publication | Stapf, Manuel; Leibiger, Betty; Schwarzer, Anke; Mazik, Monika |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 9 |
| Pages of publication | 919 - 923 |
| a | 12.899 ± 0.002 Å |
| b | 12.9748 ± 0.0015 Å |
| c | 16.763 ± 0.003 Å |
| α | 90° |
| β | 109.168 ± 0.013° |
| γ | 90° |
| Cell volume | 2650 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278297 (current) | 2022-10-01 | cif/ hkl/ Adding structures of 2244190, 2244191 via cif-deposit CGI script. |
2244191.cif 2244191.hkl |
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Users of the data should acknowledge the original authors of the
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