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Information card for entry 1557267
Preview
| Coordinates | 1557267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H28 N4 |
|---|---|
| Calculated formula | C16 N4 |
| SMILES | C[C@@]12CC3=NC(C)(C)CN[C@@]3(C)CC1=NC(C)(C)CN2 |
| Title of publication | Structural Determination of a Dimeric Side-Product Accompanying Dihydropyrazine Preparation |
| Authors of publication | Gopal, Damodaragounder; Macikenas, Dainius; Sayre, Lawrence M.; Protasiewicz, John D. |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1997 |
| Journal volume | 51 |
| Pages of publication | 938 - 941 |
| a | 12.09 ± 0.001 Å |
| b | 12.09 ± 0.001 Å |
| c | 22.007 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3216.7 ± 0.6 Å3 |
| Ambient diffraction temperature | 288 K |
| Number of distinct elements | 3 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247950 (current) | 2020-02-07 | cif/ Adding structures of 1557267 via cif-deposit CGI script. |
1557267.cif |
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Users of the data should acknowledge the original authors of the
structural data.