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Information card for entry 7157475
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| Coordinates | 7157475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | none |
|---|---|
| Chemical name | Methyl 8'-(4-methylbenzoyl)-4',4'-diphenyl-4'H-spiro[cyclohexane-1,2'-pyrazolo[5,1-d][1,3,5]dioxazine]-7'-carboxylate |
| Formula | C66 H66 N4 O11 |
| Calculated formula | C66 H66 N4 O11 |
| 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 | 9.2689 ± 0.0014 Å |
| b | 9.782 ± 0.0012 Å |
| c | 35.199 ± 0.003 Å |
| α | 94.886 ± 0.009° |
| β | 92.57 ± 0.01° |
| γ | 115.038 ± 0.013° |
| Cell volume | 2869.4 ± 0.7 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 | 0.1265 |
| Residual factor for significantly intense reflections | 0.0759 |
| Weighted residual factors for significantly intense reflections | 0.1856 |
| Weighted residual factors for all reflections included in the refinement | 0.2195 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
7157475.cif |
| 250971 | 2020-04-21 | cif/ Adding structures of 7157474, 7157475 via cif-deposit CGI script. |
7157475.cif |
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Users of the data should acknowledge the original authors of the
structural data.