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Information card for entry 2243016
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| Coordinates | 2243016.cif |
|---|---|
| Structure factors | 2243016.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Nonyl-2,3-dihydro-1<i>H</i>-indole-2,3-dione |
|---|---|
| Formula | C17 H23 N O2 |
| Calculated formula | C17 H23 N O2 |
| SMILES | O=C1c2c(N(C1=O)CCCCCCCCC)cccc2 |
| Title of publication | Crystal structure, DFT study and Hirshfeld surface analysis of 1-nonyl-2,3-dihydro-1<i>H</i>-indole-2,3-dione |
| Authors of publication | Rayni, Ibtissam; El Bakri, Youness; Lai, Chin-Hung; Sebhaoui, Jihad; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1140 - 1144 |
| a | 16.2512 ± 0.0004 Å |
| b | 7.6859 ± 0.0002 Å |
| c | 13.0989 ± 0.0003 Å |
| α | 90° |
| β | 106.64 ± 0.001° |
| γ | 90° |
| Cell volume | 1567.6 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0935 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217009 (current) | 2019-07-13 | cif/ hkl/ Adding structures of 2243016 via cif-deposit CGI script. |
2243016.cif 2243016.hkl |
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Users of the data should acknowledge the original authors of the
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