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Information card for entry 1551557
Preview
| Coordinates | 1551557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,6-dimethyl-5-(3-chlorophenyl)-2-{[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl}-pyrrolo[3,4-c]pyrrole-1,3(2H,5H)-dione |
|---|---|
| Formula | C25 H23 Cl3 N4 O2 |
| Calculated formula | C25 H23 Cl3 N4 O2 |
| SMILES | Clc1c(Cl)ccc(N2CCN(CN3C(=O)c4c(n(c(c4C3=O)C)c3cccc(Cl)c3)C)CC2)c1 |
| Title of publication | Crystal Structure of 4,6-Dimethyl-5-(3-chlorophenyl)-2-{[4-(3,4-dichlorophenyl)-1-piperazinyl]methyl}-pyrrolo[3,4-<i>c</i>]pyrrole-1,3(<i>2H,5H</i>)-dione |
| Authors of publication | REDZICKA, Aleksandra; SZCZUKOWSKI, Lukasz; KOCHEL, Andrzej |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2018 |
| Journal volume | 34 |
| Journal issue | 0 |
| Pages of publication | 55 |
| a | 27.741 ± 0.003 Å |
| b | 9.89 ± 0.002 Å |
| c | 17.904 ± 0.003 Å |
| α | 90° |
| β | 103.47 ± 0.02° |
| γ | 90° |
| Cell volume | 4777 ± 1.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1149 |
| Residual factor for significantly intense reflections | 0.0665 |
| Weighted residual factors for significantly intense reflections | 0.1568 |
| Weighted residual factors for all reflections included in the refinement | 0.182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551557.cif |
| 216167 | 2019-06-20 | cif/ Adding structures of 1551557 via cif-deposit CGI script. |
1551557.cif |
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Users of the data should acknowledge the original authors of the
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