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Information card for entry 2312459
Preview
| Coordinates | 2312459.cif |
|---|---|
| Structure factors | 2312459.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Propyl-3-(1-propyl-1,2-dihydro-2-oxo-3<i>H</i>-indol-3-ylidene)-1,3-dihydro-2<i>H</i>-indol-2-one |
|---|---|
| Formula | C22 H22 N2 O2 |
| Calculated formula | C22 H22 N2 O2 |
| SMILES | O=C1N(c2c(/C1=C\1c3c(N(C1=O)CCC)cccc3)cccc2)CCC |
| Title of publication | Three polymorphs of a new N,N'-dipropylated isoindigo derivative. |
| Authors of publication | Jozuka, Wataru; Kim, Sung Hoon; Matsumoto, Shinya |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 4 |
| a | 35.4947 ± 0.0009 Å |
| b | 5.5238 ± 0.0001 Å |
| c | 18.9927 ± 0.0004 Å |
| α | 90° |
| β | 109.151 ± 0.002° |
| γ | 90° |
| Cell volume | 3517.73 ± 0.14 Å3 |
| Cell temperature | 223.15 K |
| Ambient diffraction temperature | 223.15 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 | 0.0547 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290609 (current) | 2024-03-23 | cif/ hkl/ Adding structures of 2312458, 2312459, 2312460 via cif-deposit CGI script. |
2312459.cif 2312459.hkl |
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Users of the data should acknowledge the original authors of the
structural data.