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Information card for entry 4517281
Preview
| Coordinates | 4517281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 O4 |
|---|---|
| Calculated formula | C16 H12 O4 |
| SMILES | O1C(=O)/C(=C/C(=O)OCC)c2c1c1ccccc1cc2 |
| Title of publication | One-Pot Synthesis of 4-Carboalkoxy-Substituted Benzo[h]coumarins from α- and β-Naphthols and Their Excited-State Properties |
| Authors of publication | Chandra, Ajeet; Jana, Kanyashree; Moorthy, Jarugu Narasimha |
| Journal of publication | ACS Omega |
| Year of publication | 2019 |
| a | 7.8899 ± 0.0005 Å |
| b | 8.5877 ± 0.0005 Å |
| c | 9.7421 ± 0.0006 Å |
| α | 99.496 ± 0.002° |
| β | 105.841 ± 0.002° |
| γ | 90.879 ± 0.002° |
| Cell volume | 625.05 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246299 (current) | 2019-12-29 | cif/ Adding structures of 4517281 via cif-deposit CGI script. |
4517281.cif |
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Users of the data should acknowledge the original authors of the
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