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Information card for entry 4037360
Preview
| Coordinates | 4037360.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-(9H-Xanthen-9-yl)-2H-chromen-2-one |
|---|---|
| Formula | C22 H14 O3 |
| Calculated formula | C22 H14 O3 |
| SMILES | o1c(=O)cc(C2c3ccccc3Oc3ccccc23)c2ccccc12 |
| Title of publication | Electroreductive Intermolecular Coupling of Coumarins with Benzophenones: Synthesis of 4-(2-Hydroxyphenyl)-5,5-diaryl-γ-butyrolactones, 2-(2,2-Diaryl-2,3-dihydrobenzofuran-3-yl)acetic Acids, and 4-(Diarylmethyl)coumarins. |
| Authors of publication | Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 22 |
| Pages of publication | 11043 - 11056 |
| a | 8.708 ± 0.004 Å |
| b | 9.023 ± 0.004 Å |
| c | 10.758 ± 0.005 Å |
| α | 79.51 ± 0.04° |
| β | 74.7 ± 0.04° |
| γ | 89.79 ± 0.03° |
| Cell volume | 800.8 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1385 |
| Residual factor for significantly intense reflections | 0.0725 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.1817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71075 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. |
4037360.cif |
| 236008 | 2019-11-24 | cif/ Adding structures of 4037360 via cif-deposit CGI script. |
4037360.cif |
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Users of the data should acknowledge the original authors of the
structural data.