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Information card for entry 1552559
Preview
| Coordinates | 1552559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H12 Br N O4 |
|---|---|
| Calculated formula | C19 H12 Br N O4 |
| SMILES | Brc1ccc(c2cn3c4c(OC(=O)c3c2C(=O)OC)cccc4)cc1 |
| Title of publication | Synthesis and Biological Assessment of Pyrrolobenzoxazine Scaffold as a Potent Antioxidant. |
| Authors of publication | Kundu, Tania; Bhattacharjee, Bharati; Hazra, Subhenjit; Ghosh, Arnab K.; Bandyopadhyay, Debasish; Pramanik, Animesh |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2019 |
| Journal volume | 62 |
| Journal issue | 13 |
| Pages of publication | 6315 - 6329 |
| a | 7.513 ± 0.013 Å |
| b | 13.49 ± 0.02 Å |
| c | 32.45 ± 0.06 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3289 ± 10 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0962 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 222069 (current) | 2019-11-04 | cif/ Adding structures of 1552559 via cif-deposit CGI script. |
1552559.cif |
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Users of the data should acknowledge the original authors of the
structural data.