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Information card for entry 4035615
Preview
| Coordinates | 4035615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | unk |
|---|---|
| Formula | C27 H23 Cl N2 O3 |
| Calculated formula | C27 H23 Cl N2 O3 |
| SMILES | Clc1ccc([C@@H]2OC[C@@H]([C@]32C(=O)N(N=C3C)c2ccccc2)CC(=O)c2ccccc2)cc1.Clc1ccc([C@H]2OC[C@H]([C@@]32C(=O)N(N=C3C)c2ccccc2)CC(=O)c2ccccc2)cc1 |
| Title of publication | Highly Diastereo- and Enantioselective Synthesis of Spiro-tetrahydrofuran-pyrazolones via Organocatalytic Cascade Reaction between γ-Hydroxyenones and Unsaturated Pyrazolones. |
| Authors of publication | Mondal, Buddhadeb; Maity, Rajendra; Pan, Subhas Chandra |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 15 |
| Pages of publication | 8645 - 8654 |
| a | 10.0751 ± 0.0006 Å |
| b | 10.5272 ± 0.0005 Å |
| c | 12.2309 ± 0.0009 Å |
| α | 107.851 ± 0.005° |
| β | 98.524 ± 0.005° |
| γ | 103.443 ± 0.005° |
| Cell volume | 1166.72 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0646 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| 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. |
4035615.cif |
| 227064 | 2019-11-11 | cif/ Adding structures of 4035615 via cif-deposit CGI script. |
4035615.cif |
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Users of the data should acknowledge the original authors of the
structural data.