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Information card for entry 8107209
Preview
| Coordinates | 8107209.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H13 N O4 |
|---|---|
| Calculated formula | C16 H13 N O4 |
| SMILES | c12cccc3cccc(c13)C(=O)N(C2=O)CCC(=O)OC |
| Title of publication | Crystal structure of methyl 3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propanoate, C16H13NO4 |
| Authors of publication | Wang, Tiantian; Su, Yizi; Feng, Yunyun; Deng, Xin; Tan, Yuxing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 4 |
| Pages of publication | 765 - 766 |
| a | 9.93 ± 0.003 Å |
| b | 6.9807 ± 0.0018 Å |
| c | 18.954 ± 0.005 Å |
| α | 90° |
| β | 93.08 ± 0.004° |
| γ | 90° |
| Cell volume | 1312 ± 0.6 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283774 (current) | 2023-05-15 | cif/ Adding structures of 8107209 via cif-deposit CGI script. |
8107209.cif |
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Users of the data should acknowledge the original authors of the
structural data.