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Information card for entry 8105553
Preview
| Coordinates | 8105553.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H16 Br N O5 |
|---|---|
| Calculated formula | C21 H16 Br N O5 |
| SMILES | Brc1cc(C2C(=C(Oc3c2c(=O)oc2c3cccc2)N)C(=O)OCC)ccc1 |
| Title of publication | Crystal structure of ethyl 2-amino-4-(3-bromophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate, C21H16BrNO5 |
| Authors of publication | Gou, Wei; Chen, Wei-Yong; Chen, Gang; Li, Wen-Jun |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 234 |
| Journal issue | 1 |
| Pages of publication | 95 - 96 |
| a | 10.146 ± 0.005 Å |
| b | 8.188 ± 0.004 Å |
| c | 22.204 ± 0.004 Å |
| α | 90° |
| β | 90.72 ± 0.009° |
| γ | 90° |
| Cell volume | 1844.5 ± 1.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1289 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276379 (current) | 2022-06-29 | cif/ Adding structures of 8105553 via cif-deposit CGI script. |
8105553.cif |
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Users of the data should acknowledge the original authors of the
structural data.