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Information card for entry 2021739
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| Coordinates | 2021739.cif |
|---|---|
| Structure factors | 2021739.hkl |
| Original IUCr paper | HTML |
| Common name | Tetrahydrotetrazole 5 |
|---|---|
| Chemical name | 1,2-Di-<i>tert</i>-butyl 3-phenyl-1<i>H</i>,2<i>H</i>,3<i>H</i>,10b<i>H</i>-[1,2,3,4]tetrazolo[5,1-<i>a</i>]isoquinoline-1,2-dicarboxylate |
| Formula | C25 H30 N4 O4 |
| Calculated formula | C25 H30 N4 O4 |
| SMILES | O(C(=O)N1N(N2C=Cc3ccccc3C2N1C(=O)OC(C)(C)C)c1ccccc1)C(C)(C)C |
| Title of publication | Structural verification of a tetrahydrotetrazole compound |
| Authors of publication | Breton, Gary W.; Hahn, Lauren A.; Martin, Kenneth L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 9 |
| a | 9.2613 ± 0.0019 Å |
| b | 10.882 ± 0.002 Å |
| c | 23.583 ± 0.005 Å |
| α | 90° |
| β | 95.54 ± 0.03° |
| γ | 90° |
| Cell volume | 2365.6 ± 0.8 Å3 |
| Cell temperature | 90 ± 0.3 K |
| Ambient diffraction temperature | 90 ± 0.3 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.057 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217427 (current) | 2019-08-06 | cif/ hkl/ Adding structures of 2021739 via cif-deposit CGI script. |
2021739.cif 2021739.hkl |
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Users of the data should acknowledge the original authors of the
structural data.