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Information card for entry 7240372
Preview
| Coordinates | 7240372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 Br N2 O4 |
|---|---|
| Calculated formula | C16 H17 Br N2 O4 |
| SMILES | Brc1ccc(n2nc(c(c2)C(=O)OC)C(=O)OC)c(c1)C(C)C |
| Title of publication | Introducing chirality in halogenated 3-arylsydnones and their corresponding 1-arylpyrazoles obtained by 1,3-dipolar cycloaddition |
| Authors of publication | Popa, Marcel Mirel; Shova, Sergiu; Hrubaru, Madalina; Barbu, Loredana; Draghici, Constantin; Dumitrascu, Florea; Dumitrescu, Denisa E. |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 27 |
| Pages of publication | 15656 - 15664 |
| a | 8.1295 ± 0.0006 Å |
| b | 12.3462 ± 0.0008 Å |
| c | 16.9591 ± 0.0007 Å |
| α | 90° |
| β | 98.285 ± 0.005° |
| γ | 90° |
| Cell volume | 1684.39 ± 0.18 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240372.cif |
| 257983 | 2020-10-06 | cif/ Updating files of 7240370, 7240371, 7240372 Original log message: Adding full bibliography for 7240370--7240372.cif. |
7240372.cif |
| 251004 | 2020-04-22 | cif/ Adding structures of 7240370, 7240371, 7240372 via cif-deposit CGI script. |
7240372.cif |
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Users of the data should acknowledge the original authors of the
structural data.