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Information card for entry 1544067
Preview
| Coordinates | 1544067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 N6 |
|---|---|
| Calculated formula | C16 H20 N6 |
| SMILES | c1(ccccc1)NC1(CCCCC1)c1nnnn1CCC#N |
| Title of publication | Cleavable β-Cyanoethyl Isocyanide in the Ugi Tetrazole Reaction. |
| Authors of publication | Kroon, Edwin; Kurpiewska, Katarzyna; Kalinowska-Tłuścik, Justyna; Dömling, Alexander |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 19 |
| Pages of publication | 4762 - 4765 |
| a | 12.3916 ± 0.0007 Å |
| b | 9.7149 ± 0.0005 Å |
| c | 13.2453 ± 0.001 Å |
| α | 90° |
| β | 94.592 ± 0.006° |
| γ | 90° |
| Cell volume | 1589.39 ± 0.17 Å3 |
| Cell temperature | 300.05 ± 0.1 K |
| Ambient diffraction temperature | 300.05 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1844 |
| Residual factor for significantly intense reflections | 0.0821 |
| Weighted residual factors for significantly intense reflections | 0.1803 |
| Weighted residual factors for all reflections included in the refinement | 0.2405 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544067.cif |
| 187978 | 2016-11-06 | cif/ Updating files of 1544067 Original log message: Adding full bibliography for 1544067.cif. |
1544067.cif |
| 186514 | 2016-09-11 | cif/ Adding structures of 1544067 via cif-deposit CGI script. |
1544067.cif |
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Users of the data should acknowledge the original authors of the
structural data.