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Information card for entry 7157474
Preview
| Coordinates | 7157474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | none |
|---|---|
| Chemical name | Methyl (1R,3S,5r,7r)-8'-(4-methylbenzoyl)-4',4'-diphenyl-4'H-spiro-[adamantane-2,2'-pyrazolo[5,1-d][1,3,5]dioxazine]-7'-carboxylate |
| Formula | C35 H32 N2 O5 |
| Calculated formula | C35 H32 N2 O5 |
| SMILES | C1C2C3(OC(n4nc(c(c4O3)C(=O)c3ccccc3)C(=O)OC)(c3ccccc3)c3ccccc3)C3CC(CC1C3)C2 |
| Title of publication | Dipyrazolodioxadiazocines as shelf-stable "ready-to-use" precursors for an in situ generation of enolate-iminium 1,4-dipoles: a straightforward atom-economical approach to pyrazolo[5,1-d][1,3,5]dioxazines. |
| Authors of publication | Zhulanov, Vladimir E.; Vigovskaya, Valeria A.; Dmitriev, Maksim V.; Silaichev, Pavel S.; Maslivets, Andrey N.; Rubin, Michael |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 17 |
| Pages of publication | 3382 - 3391 |
| a | 10.5718 ± 0.0013 Å |
| b | 10.6288 ± 0.0012 Å |
| c | 13.5806 ± 0.0017 Å |
| α | 100.473 ± 0.01° |
| β | 97.068 ± 0.01° |
| γ | 103.526 ± 0.01° |
| Cell volume | 1436.9 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252905 (current) | 2020-06-05 | cif/ Updating files of 7157474, 7157475 Original log message: Adding full bibliography for 7157474--7157475.cif. |
7157474.cif |
| 250971 | 2020-04-21 | cif/ Adding structures of 7157474, 7157475 via cif-deposit CGI script. |
7157474.cif |
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