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Information card for entry 1542292
Preview
| Coordinates | 1542292.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 N2 O4 |
|---|---|
| Calculated formula | C28 H28 N2 O4 |
| SMILES | N1(N=C(C(C[C@H]1c1ccccc1)(C(=O)OCC)C(=O)OCC)c1ccccc1)c1ccccc1 |
| Title of publication | [3 + 3]-Cycloaddition of Donor-Acceptor Cyclopropanes with Nitrile Imines Generated in Situ: Access to Tetrahydropyridazines. |
| Authors of publication | Garve, Lennart K. B.; Petzold, Martin; Jones, Peter G.; Werz, Daniel B. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 3 |
| Pages of publication | 564 - 567 |
| a | 9.0877 ± 0.0003 Å |
| b | 15.0437 ± 0.0004 Å |
| c | 9.2994 ± 0.0003 Å |
| α | 90° |
| β | 111.757 ± 0.004° |
| γ | 90° |
| Cell volume | 1180.78 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 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. |
1542292.cif |
| 177441 | 2016-03-04 | cif/ Updating files of 1542292 Original log message: Adding full bibliography for 1542292.cif. |
1542292.cif |
| 174584 | 2016-01-20 | cif/ Adding structures of 1542292 via cif-deposit CGI script. |
1542292.cif |
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Users of the data should acknowledge the original authors of the
structural data.