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Information card for entry 7227938
Preview
| Coordinates | 7227938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 N4 |
|---|---|
| Calculated formula | C17 H16 N4 |
| SMILES | n1(c2nc3n(c(cc3nc2cc1)c1ccc(cc1)C)C)C |
| Title of publication | Regioselective synthesis of dipyrrolopyrazine (DPP) derivatives via metal free and metal catalyzed amination and investigation of their optical and thermal properties |
| Authors of publication | Meti, Puttavva; Lee, Eun-Sil; Yang, Jung-Won; Gong, Young-Dae |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 29 |
| Pages of publication | 18120 |
| a | 9.6046 ± 0.0004 Å |
| b | 10.6651 ± 0.0005 Å |
| c | 14.3071 ± 0.0006 Å |
| α | 90° |
| β | 100.53 ± 0.003° |
| γ | 90° |
| Cell volume | 1440.85 ± 0.11 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0793 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1617 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227938.cif |
| 194500 | 2017-03-25 | cif/ Adding structures of 7227938 via cif-deposit CGI script. |
7227938.cif |
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Users of the data should acknowledge the original authors of the
structural data.