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Information card for entry 1543503
Preview
| Coordinates | 1543503.cif |
|---|---|
| Structure factors | 1543503.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(12-Bromododecyl)-5-chloroindoline-2,3-dione |
|---|---|
| Formula | C20 H27 Br Cl N O2 |
| Calculated formula | C20 H27 Br Cl N O2 |
| SMILES | BrCCCCCCCCCCCCN1c2c(C(=O)C1=O)cc(Cl)cc2 |
| Title of publication | 1-(12-Bromododecyl)-5-chloroindoline-2,3-dione |
| Authors of publication | Tribak, Zineb; Kandri Rodi, Youssef; Haoudi, Amal; Essassi, El Mokhtar; Capet, Fréderic; Zouihri, Hafid |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160971 |
| a | 8.0353 ± 0.0004 Å |
| b | 8.3496 ± 0.0005 Å |
| c | 17.1096 ± 0.0011 Å |
| α | 84.491 ± 0.003° |
| β | 78.086 ± 0.003° |
| γ | 65.126 ± 0.002° |
| Cell volume | 1018.94 ± 0.1 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1543503.cif 1543503.hkl |
| 183849 | 2016-06-23 | cif/ hkl/ Adding structures of 1543503 via cif-deposit CGI script. |
1543503.cif 1543503.hkl |
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Users of the data should acknowledge the original authors of the
structural data.