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Information card for entry 4514145
Preview
| Coordinates | 4514145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H20 N6 O3 |
|---|---|
| Calculated formula | C13 H20 N6 O3 |
| SMILES | O(C(=O)N1CCC2(NC(=O)C(n3nnnc23)(C)C)CC1)CC |
| Title of publication | Ammonia-Promoted One-Pot Tetrazolopiperidinone Synthesis by Ugi Reaction. |
| Authors of publication | Patil, Pravin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 5 |
| Pages of publication | 343 - 350 |
| a | 14.5469 ± 0.0005 Å |
| b | 15.1175 ± 0.0004 Å |
| c | 15.4719 ± 0.0004 Å |
| α | 85.09 ± 0.002° |
| β | 61.986 ± 0.003° |
| γ | 89.869 ± 0.002° |
| Cell volume | 2990.01 ± 0.17 Å3 |
| Cell temperature | 114 ± 2 K |
| Ambient diffraction temperature | 114 ± 2 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 | 0.1075 |
| Residual factor for significantly intense reflections | 0.0984 |
| Weighted residual factors for significantly intense reflections | 0.235 |
| Weighted residual factors for all reflections included in the refinement | 0.2388 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514145.cif |
| 197214 | 2017-06-04 | cif/ Adding structures of 4514145 via cif-deposit CGI script. |
4514145.cif |
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Users of the data should acknowledge the original authors of the
structural data.