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Information card for entry 1555046
Preview
| Coordinates | 1555046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 O6 |
|---|---|
| Calculated formula | C23 H20 O6 |
| SMILES | c1(=O)c2c(c3c(cccc3)C2(C(=O)OCC)C(=O)OCC)c2c(cc(cc2)C)o1 |
| 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 | 7.7957 ± 0.0007 Å |
| b | 10.1827 ± 0.0006 Å |
| c | 12.7574 ± 0.0008 Å |
| α | 79.033 ± 0.005° |
| β | 76.634 ± 0.007° |
| γ | 77.369 ± 0.006° |
| Cell volume | 950.96 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0829 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1395 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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 |
|---|---|---|---|
| 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. |
1555046.cif |
| 238294 | 2019-11-24 | cif/ Adding structures of 1555046, 1555047, 1555048, 1555049, 1555050 via cif-deposit CGI script. |
1555046.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.