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Information card for entry 8107211
Preview
| Coordinates | 8107211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 N O4 |
|---|---|
| Calculated formula | C15 H11 N O4 |
| SMILES | c12cccc3cccc(c13)C(=O)N(C2=O)CC(=O)OC |
| Title of publication | Crystal structure of methyl 2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetate, C15H11NO4 |
| Authors of publication | Peng, Wei; Yang, Jicai; Yue, Yu; Deng, Xin; Jiang, Wujiu |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 4 |
| Pages of publication | 769 - 771 |
| a | 8.0909 ± 0.0006 Å |
| b | 24.4463 ± 0.0018 Å |
| c | 12.698 ± 0.001 Å |
| α | 90° |
| β | 96.602 ± 0.001° |
| γ | 90° |
| Cell volume | 2494.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283776 (current) | 2023-05-15 | cif/ Adding structures of 8107211 via cif-deposit CGI script. |
8107211.cif |
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Users of the data should acknowledge the original authors of the
structural data.