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Information card for entry 1553626
Preview
| Coordinates | 1553626.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H20 O4 |
|---|---|
| Calculated formula | C25 H20 O4 |
| SMILES | COc1ccc(cc1)C1=CC(OC1=O)(CC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Efficient synthesis of multiply substituted butenolides from keto acids and terminal alkynes promoted by combined acids |
| Authors of publication | Mao, Wenbin; Zhu, Chen |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1029 |
| a | 11.9761 ± 0.0003 Å |
| b | 15.4866 ± 0.0004 Å |
| c | 11.0055 ± 0.0003 Å |
| α | 90° |
| β | 106.167 ± 0.001° |
| γ | 90° |
| Cell volume | 1960.46 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0815 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235220 (current) | 2019-11-23 | cif/ Adding structures of 1553626 via cif-deposit CGI script. |
1553626.cif |
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Users of the data should acknowledge the original authors of the
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