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Information card for entry 8107027
Preview
| Coordinates | 8107027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H9 Br N2 O2 S |
|---|---|
| Calculated formula | C17 H9 Br N2 O2 S |
| SMILES | Brc1ccc(cc1)c1nc(sc1)N1C(=O)c2ccccc2C1=O |
| Title of publication | Crystal structure of 2-(4-(4-bromophenyl)thiazol-2-yl)isoindoline-1,3-dione, C17H9BrN2O2S |
| Authors of publication | Ghabbour, Hazem A.; Kadi, Adnan A.; El-Subbagh, Hussein I. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 853 - 854 |
| a | 11.2908 ± 0.0002 Å |
| b | 8.3281 ± 0.0002 Å |
| c | 16.1037 ± 0.0003 Å |
| α | 90° |
| β | 94.453 ± 0.001° |
| γ | 90° |
| Cell volume | 1509.67 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.1168 |
| Weighted residual factors for all reflections included in the refinement | 0.1204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282381 (current) | 2023-04-05 | cif/ Adding structures of 8107027 via cif-deposit CGI script. |
8107027.cif |
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Users of the data should acknowledge the original authors of the
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