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Information card for entry 1555027
Preview
| Coordinates | 1555027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H22 O3 S |
|---|---|
| Calculated formula | C28 H22 O3 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)C1=CC(c2ccccc2)(c2ccccc2)Oc2c1cccc2 |
| Title of publication | TFA-promoted sulfonation/cascade cyclization of 2-propynolphenols with sodium sulfinates to 4-sulfonyl 2H-chromenes under metal-free conditions |
| Authors of publication | Yang, Tao; Kou, Peihao; Jin, Fengyan; Song, Xian-Rong; Bai, Jiang; Ding, Haixin; Xiao, Qiang; Liang, Yong-Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 17 |
| Pages of publication | 3162 |
| a | 10.465 ± 0.002 Å |
| b | 9.797 ± 0.002 Å |
| c | 22.032 ± 0.005 Å |
| α | 90° |
| β | 95.834 ± 0.003° |
| γ | 90° |
| Cell volume | 2247.1 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1194 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| 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. |
1555027.cif |
| 238278 | 2019-11-24 | cif/ Adding structures of 1555027 via cif-deposit CGI script. |
1555027.cif |
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Users of the data should acknowledge the original authors of the
structural data.