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Information card for entry 1542879
Preview
| Coordinates | 1542879.cif |
|---|---|
| Structure factors | 1542879.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-Bromo-1-octylindoline-2,3-dione |
|---|---|
| Formula | C16 H20 Br N O2 |
| Calculated formula | C16 H20 Br N O2 |
| SMILES | Brc1cc2c(cc1)N(C(=O)C2=O)CCCCCCCC |
| Title of publication | 5-Bromo-1-octylindoline-2,3-dione |
| Authors of publication | Kharbach, Yassine; Kandri Rodi, Youssef; Capet, Frédéric; Essassi, El Mokhtar; El Ammari, Lahcen |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 3 |
| Pages of publication | x160371 |
| a | 4.5284 ± 0.0002 Å |
| b | 13.2044 ± 0.0006 Å |
| c | 25.9133 ± 0.0011 Å |
| α | 96.663 ± 0.003° |
| β | 90.728 ± 0.003° |
| γ | 95.393 ± 0.003° |
| Cell volume | 1531.77 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.216 |
| 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. |
1542879.cif 1542879.hkl |
| 181861 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542879.cif 1542879.hkl |
| 178206 | 2016-03-15 | cif/ hkl/ Adding structures of 1542879 via cif-deposit CGI script. |
1542879.cif 1542879.hkl |
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Users of the data should acknowledge the original authors of the
structural data.