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Information card for entry 8106227
Preview
| Coordinates | 8106227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Br2 N2 O4 |
|---|---|
| Calculated formula | C16 H10 Br2 N2 O4 |
| SMILES | Brc1c(O)c(Br)cc(c1)C1C(=C(Oc2c1c(=O)oc(C)c2)N)C#N |
| Title of publication | Crystal structure of 2-amino-4-(3,5-dibromo-4-hydroxyphenyl)-7-methyl-5-oxo-2H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H10Br2N2O4 |
| Authors of publication | Li, Jing; Gou, Wei |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 4 |
| Pages of publication | 597 - 598 |
| a | 12.885 ± 0.009 Å |
| b | 8.781 ± 0.006 Å |
| c | 15.692 ± 0.011 Å |
| α | 90° |
| β | 112.258 ± 0.013° |
| γ | 90° |
| Cell volume | 1643 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0976 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279525 (current) | 2022-11-24 | cif/ Adding structures of 8106227 via cif-deposit CGI script. |
8106227.cif |
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Users of the data should acknowledge the original authors of the
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