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Information card for entry 2244151
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| Coordinates | 2244151.cif |
|---|---|
| Structure factors | 2244151.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2'-amino-5-bromo-3'-cyano-6'-methyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate |
|---|---|
| Formula | C17 H14 Br N3 O4 |
| Calculated formula | C17 H14 Br N3 O4 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of ethyl 2'-amino-5-bromo-3'-cyano-6'-methyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate |
| Authors of publication | Naghiyev, Farid N.; Khrustalev, Victor N.; Venskovsky, Nikolai U.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 9 |
| a | 9.388 ± 0.0009 Å |
| b | 12.226 ± 0.0012 Å |
| c | 28.693 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3293.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 0.745 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277423 (current) | 2022-08-27 | cif/ hkl/ Adding structures of 2244151 via cif-deposit CGI script. |
2244151.cif 2244151.hkl |
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Users of the data should acknowledge the original authors of the
structural data.