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Information card for entry 1555049
Preview
| Coordinates | 1555049.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 O6 |
|---|---|
| Calculated formula | C23 H22 O6 |
| SMILES | c1(=O)c(c(c2c(cc(cc2)C)o1)c1ccccc1)C(C(=O)OCC)C(=O)OCC |
| Title of publication | A simple approach to indeno-coumarins via visible-light-induced cyclization of aryl alkynoates with diethyl bromomalonate |
| Authors of publication | Li, Qingrui; Yin, Yunnian; Li, Yabo; Zhang, Jianye; Huang, Mengmeng; Kim, Jung Keun; Wu, Yangjie |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 18 |
| Pages of publication | 3238 |
| a | 14.7414 ± 0.0004 Å |
| b | 8.7416 ± 0.0003 Å |
| c | 16.409 ± 0.0005 Å |
| α | 90° |
| β | 104.242 ± 0.003° |
| γ | 90° |
| Cell volume | 2049.53 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0794 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1809 |
| Weighted residual factors for all reflections included in the refinement | 0.2038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555049.cif |
| 238294 | 2019-11-24 | cif/ Adding structures of 1555046, 1555047, 1555048, 1555049, 1555050 via cif-deposit CGI script. |
1555049.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.