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Information card for entry 1554868
Preview
| Coordinates | 1554868.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-spiropyrazolone |
|---|---|
| Chemical name | 3-(4-chlorophenyl)-7-methoxy-3'-methyl-1'-phenyl-3H-spiro[benzofuran-2,4'-pyrazol]-5'(1'H)-one |
| Formula | C24 H19 Cl N2 O3 |
| Calculated formula | C24 H19 Cl N2 O3 |
| SMILES | Clc1ccc([C@@H]2[C@@]3(Oc4c2cccc4OC)C(=O)N(N=C3C)c2ccccc2)cc1 |
| Title of publication | Organocatalytic asymmetric [4 + 1] annulation of in situ generated ortho-quinomethanes with 4-halo pyrazolones: straightforward access to chiral spiro-benzofuran pyrazolones |
| Authors of publication | Chu, Ming-Ming; Qi, Suo-Suo; Wang, Yi-Feng; Wang, Biao; Jiang, Zhen-Hui; Xu, Dan-Qian; Xu, Zhen-Yuan |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 1977 |
| a | 5.9309 ± 0.0006 Å |
| b | 17.47 ± 0.002 Å |
| c | 19.675 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2038.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1544 |
| Weighted residual factors for all reflections included in the refinement | 0.1624 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| 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. |
1554868.cif |
| 238164 | 2019-11-24 | cif/ Adding structures of 1554868 via cif-deposit CGI script. |
1554868.cif |
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