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Information card for entry 4514149
Preview
| Coordinates | 4514149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H17 N5 O |
|---|---|
| Calculated formula | C10 H17 N5 O |
| SMILES | O=C1NC(CC)(CC)c2n(nnn2)C1(C)C |
| 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 | 11.5385 ± 0.0004 Å |
| b | 13.156 ± 0.0004 Å |
| c | 17.7901 ± 0.0004 Å |
| α | 77.4 ± 0.002° |
| β | 89.452 ± 0.002° |
| γ | 64.277 ± 0.003° |
| Cell volume | 2363.18 ± 0.14 Å3 |
| Cell temperature | 130.05 ± 0.1 K |
| Ambient diffraction temperature | 130.05 ± 0.1 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197218 (current) | 2017-06-04 | cif/ Adding structures of 4514149 via cif-deposit CGI script. |
4514149.cif |
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Users of the data should acknowledge the original authors of the
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