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Information card for entry 1543457
Preview
| Coordinates | 1543457.cif |
|---|---|
| Structure factors | 1543457.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-Bromo-1-methylindoline-2,3-dione |
|---|---|
| Formula | C9 H6 Br N O2 |
| Calculated formula | C9 H6 Br N O2 |
| SMILES | c12c(ccc(c1)Br)N(C(=O)C2=O)C |
| Title of publication | 5-Bromo-1-methylindoline-2,3-dione |
| Authors of publication | Kharbach, Yassine; Haoudi, Amal; Capet, Frédéric; Mazzah, Ahmed; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160792 |
| a | 4.0634 ± 0.0001 Å |
| b | 11.9235 ± 0.0003 Å |
| c | 18.0978 ± 0.0005 Å |
| α | 90° |
| β | 96.17 ± 0.002° |
| γ | 90° |
| Cell volume | 871.76 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0528 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543457.cif 1543457.hkl |
| 183622 | 2016-06-17 | cif/ hkl/ Adding structures of 1543457 via cif-deposit CGI script. |
1543457.cif 1543457.hkl |
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Users of the data should acknowledge the original authors of the
structural data.