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Information card for entry 2242782
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| Coordinates | 2242782.cif |
|---|---|
| Structure factors | 2242782.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
|---|---|
| Formula | C21 H25 N3 O |
| Calculated formula | C21 H25 N3 O |
| SMILES | O=C1N(c2ccccc2C1=C(C#N)C#N)CCCCCCCCCC |
| Title of publication | Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 2-(1-decyl-2-oxoindolin-3-ylidene)propanedinitrile |
| Authors of publication | Rayni, Ibtissam; El Bakri, Youness; Lai, Chin-Hung; El Ghayati, L'houssaine; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 21 - 25 |
| a | 44.4837 ± 0.0012 Å |
| b | 4.7293 ± 0.0001 Å |
| c | 18.3432 ± 0.0005 Å |
| α | 90° |
| β | 106.965 ± 0.002° |
| γ | 90° |
| Cell volume | 3691.05 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0714 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1225 |
| Weighted residual factors for all reflections included in the refinement | 0.1343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212549 (current) | 2018-12-12 | cif/ hkl/ Adding structures of 2242782 via cif-deposit CGI script. |
2242782.cif 2242782.hkl |
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Users of the data should acknowledge the original authors of the
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