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Information card for entry 2000106
Preview
| Coordinates | 2000106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H25 N5 O2 |
|---|---|
| Calculated formula | C17 H25 N5 O2 |
| SMILES | O=C1NCCCN2CCCN(C2)CCCNC(=O)c2cc1cnc2 |
| Title of publication | Structure of a pyridyl-containing macrobicyclic molecule, potential transition-metal complexing agent and NADH model precursor |
| Authors of publication | Dutasta, J. P.; Gellon, G.; Pierre, J. L.; Averbuch-Pouchot, M. T.; Durif, A. |
| Journal of publication | Acta Crystallographica, Section C: Crystal Structure Communications |
| Year of publication | 1990 |
| Journal volume | 46 |
| Journal issue | 2 |
| Pages of publication | 259 - 261 |
| a | 10.734 ± 0.009 Å |
| b | 20.806 ± 0.01 Å |
| c | 7.625 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1702.9 Å3 |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P b n 21 |
| Hall space group symbol | P 2c -2ab |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.055 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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