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Information card for entry 4030453
Preview
| Coordinates | 4030453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H14 O3 |
|---|---|
| Calculated formula | C22 H14 O3 |
| SMILES | c1(=O)c(c(c2c(cccc2)o1)c1ccccc1)C(=O)c1ccccc1 |
| Title of publication | Silver-Mediated Radical Cyclization of Alkynoates and α-Keto Acids Leading to Coumarins via Cascade Double C-C Bond Formation. |
| Authors of publication | Yan, Kelu; Yang, Daoshan; Wei, Wei; Wang, Fen; Shuai, Yuanyuan; Li, Qiannan; Wang, Hua |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1550 - 1556 |
| a | 9.696 ± 0.002 Å |
| b | 10.159 ± 0.002 Å |
| c | 10.316 ± 0.002 Å |
| α | 61.424 ± 0.002° |
| β | 78.793 ± 0.002° |
| γ | 65.588 ± 0.002° |
| Cell volume | 812.6 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030453.cif |
| 178483 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04. |
4030453.cif |
| 132954 | 2015-03-04 | cif/ Updating files of 4030453 Original log message: Adding full bibliography for 4030453.cif. |
4030453.cif |
| 129901 | 2015-01-17 | cif/ Adding structures of 4030453 via cif-deposit CGI script. |
4030453.cif |
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Users of the data should acknowledge the original authors of the
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