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Information card for entry 7242037
Preview
| Coordinates | 7242037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4'-(3,5-difluorophenyl)-2-phenyl-4'H-spiro[indole-3,5'-isoxazole] |
|---|---|
| Formula | C22 H14 F2 N2 O |
| Calculated formula | C22 H14 F2 N2 O |
| Title of publication | Preparation of spiro[indole-3,5′-isoxazoles] via Grignard conjugate addition/spirocyclization sequence |
| Authors of publication | Aksenov, Alexander V.; Aksenov, Dmitrii A.; Aksenov, Nicolai A.; Skomorokhov, Anton A.; Aleksandrova, Elena V.; Rubin, Michael |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 3 |
| Pages of publication | 1783 - 1793 |
| a | 20.4243 ± 0.0004 Å |
| b | 15.3838 ± 0.0002 Å |
| c | 11.4158 ± 0.0002 Å |
| α | 90° |
| β | 103.358 ± 0.0018° |
| γ | 90° |
| Cell volume | 3489.85 ± 0.11 Å3 |
| Cell temperature | 104 ± 6 K |
| Ambient diffraction temperature | 104 ± 6 K |
| Number of distinct elements | 5 |
| 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242037.cif |
| 260860 | 2021-01-08 | cif/ Adding structures of 7242037 via cif-deposit CGI script. |
7242037.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.