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Information card for entry 4513960
Preview
| Coordinates | 4513960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H13 N O3 S |
|---|---|
| Calculated formula | C11 H13 N O3 S |
| SMILES | S(=O)(=O)(N1c2c([C@H]3CCO[C@@H]13)cccc2)C.S(=O)(=O)(N1c2c([C@@H]3CCO[C@H]13)cccc2)C |
| Title of publication | Direct Access to Furoindolines by Palladium-Catalyzed Intermolecular Carboamination |
| Authors of publication | Bizet, Vincent; Borrajo-Calleja, Gustavo M.; Besnard, Céline; Mazet, Clément |
| Journal of publication | ACS Catalysis |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 7183 |
| a | 9.45565 ± 0.00011 Å |
| b | 18.07717 ± 0.0002 Å |
| c | 13.18336 ± 0.00016 Å |
| α | 90° |
| β | 103.903 ± 0.0012° |
| γ | 90° |
| Cell volume | 2187.43 ± 0.05 Å3 |
| Cell temperature | 180 ± 0.14 K |
| Ambient diffraction temperature | 180 ± 0.14 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513960.cif |
| 187886 | 2016-11-06 | cif/ Updating files of 4513960, 4513961, 4513962, 4513963 Original log message: Adding full bibliography for 4513960--4513963.cif. |
4513960.cif |
| 186824 | 2016-09-29 | cif/ Adding structures of 4513960 via cif-deposit CGI script. |
4513960.cif |
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Users of the data should acknowledge the original authors of the
structural data.