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Information card for entry 7226554
Preview
| Coordinates | 7226554.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H23 Br N2 O5 |
|---|---|
| Calculated formula | C32 H23 Br N2 O5 |
| SMILES | Brc1ccc(cc1)C1OC(n2nc(C(=O)OC)c(c2O1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | New method for in-situ generation of enolate-iminium 1,4-dipoles for [4+2] and [4+1] dipolar heterocycloaddition reactions |
| Authors of publication | Zhulanov, Vladimir E.; Dmitriev, Maksim V.; Maslivets, Andrey N.; Rubin, Michael |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 11.941 ± 0.003 Å |
| b | 18.538 ± 0.003 Å |
| c | 12.5422 ± 0.0017 Å |
| α | 90° |
| β | 91.318 ± 0.017° |
| γ | 90° |
| Cell volume | 2775.6 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1113 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1737 |
| Weighted residual factors for all reflections included in the refinement | 0.2028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.112 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186577 (current) | 2016-09-15 | cif/ Adding structures of 7226553, 7226554, 7226555, 7226556, 7226557 via cif-deposit CGI script. |
7226554.cif |
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Users of the data should acknowledge the original authors of the
structural data.