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Information card for entry 4033245
Preview
| Coordinates | 4033245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 O5 S |
|---|---|
| Calculated formula | C26 H24 O5 S |
| SMILES | S(=O)(=O)(c1ccc(C)cc1)C1=C(O[C@H]2C[C@@H]1c1ccc(OC)c(O)c1C2)c1ccccc1.S(=O)(=O)(c1ccc(C)cc1)C1=C(O[C@@H]2C[C@H]1c1ccc(OC)c(O)c1C2)c1ccccc1 |
| Title of publication | Construction of Sulfonyl Oxabenzo[3.3.1]bicyclic Core via Cyclocondensation of β-Ketosulfones and o-Formyl Allylbenzenes. |
| Authors of publication | Hsueh, Nai-Chen; Chen, Hsing-Yin; Chang, Meng-Yang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 24 |
| Pages of publication | 13324 - 13332 |
| a | 10.3973 ± 0.0005 Å |
| b | 11.4451 ± 0.0005 Å |
| c | 18.3533 ± 0.0009 Å |
| α | 90° |
| β | 98.29 ± 0.001° |
| γ | 90° |
| Cell volume | 2161.19 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
4033245.cif |
| 204801 | 2018-01-06 | cif/ Updating files of 4033244, 4033245, 4033246, 4033247, 4033248, 4033249, 4033250 Original log message: Adding full bibliography for 4033244--4033250.cif. |
4033245.cif |
| 203950 | 2017-12-05 | cif/ Adding structures of 4033244, 4033245, 4033246, 4033247, 4033248, 4033249, 4033250 via cif-deposit CGI script. |
4033245.cif |
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Users of the data should acknowledge the original authors of the
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