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Information card for entry 7155959
Preview
| Coordinates | 7155959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 N6 O |
|---|---|
| Calculated formula | C12 H14 N6 O |
| SMILES | c1ccnc(n1)NC1(CCC1O)Nc1ncccn1 |
| Title of publication | Synthesis of 2,2-bis(pyridin-2-yl amino)cyclobutanols and their conversion into 5-(pyridin-2-ylamino)dihydrofuran-2(3H)-ones |
| Authors of publication | Frongia, Angelo; Aitken, David J.; Boddaert, Thomas; Ghisu, Lorenza; Arca, Massimiliano; Secci, Francesco; Caboni, P.; Guillot, Régis; Melis, Nicola |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2017 |
| a | 8.3805 ± 0.0007 Å |
| b | 8.9419 ± 0.0008 Å |
| c | 9.0849 ± 0.0007 Å |
| α | 103.317 ± 0.003° |
| β | 107.305 ± 0.003° |
| γ | 98.863 ± 0.004° |
| Cell volume | 614.08 ± 0.09 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.153 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202996 (current) | 2017-11-09 | cif/ Adding structures of 7155959 via cif-deposit CGI script. |
7155959.cif |
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Users of the data should acknowledge the original authors of the
structural data.