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Information card for entry 4031901
Preview
| Coordinates | 4031901.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 O5 |
|---|---|
| Calculated formula | C23 H20 O5 |
| SMILES | o1c(cc(c1C)C(=O)OCc1ccccc1)C(=O)C(=C)OCc1ccccc1 |
| Title of publication | Base Induced Chiral Substituted Furans and Imidazoles from Carbohydrate-Derived 2-Haloenones. |
| Authors of publication | Mal, Kanchan; Das, Indrajit |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 3 |
| Pages of publication | 932 - 945 |
| a | 9.0301 ± 0.0011 Å |
| b | 9.6899 ± 0.0011 Å |
| c | 11.5773 ± 0.0014 Å |
| α | 89.237 ± 0.005° |
| β | 88.378 ± 0.006° |
| γ | 70.942 ± 0.004° |
| Cell volume | 957.1 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293.15 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
4031901.cif |
| 177238 | 2016-03-04 | cif/ Adding structures of 4031901 via cif-deposit CGI script. |
4031901.cif |
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Users of the data should acknowledge the original authors of the
structural data.