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Information card for entry 1554926
Preview
| Coordinates | 1554926.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 N2 O4 |
|---|---|
| Calculated formula | C19 H16 N2 O4 |
| SMILES | O[C@@H]([C@@H]1N(C(=O)c2c1cc(C#N)cc2)c1ccc(OC)cc1)C(=O)C |
| Title of publication | An Efficient Entry to syn- and anti-Selective Isoindolinones via an Organocatalytic Direct Mannich/Lactamization Sequence. |
| Authors of publication | Bisai, Vishnumaya; Unhale, Rajshekhar A.; Suneja, Arun; Dhanasekaran, Sivasankaran; Singh, Vinod K. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 9 |
| Pages of publication | 2102 - 2105 |
| a | 7.5248 ± 0.0006 Å |
| b | 11.7969 ± 0.0011 Å |
| c | 18.7512 ± 0.0017 Å |
| α | 90° |
| β | 98.035 ± 0.002° |
| γ | 90° |
| Cell volume | 1648.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
1554926.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1554926.cif |
| 238214 | 2019-11-24 | cif/ Adding structures of 1554926 via cif-deposit CGI script. |
1554926.cif |
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Users of the data should acknowledge the original authors of the
structural data.