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Information card for entry 1519850
Preview
| Coordinates | 1519850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 Br N O2 |
|---|---|
| Calculated formula | C22 H16 Br N O2 |
| SMILES | c1(ccc(cc1)N1C(CC(=O)c2ccccc2)c2c(C1=O)cccc2)Br |
| Title of publication | Unified Approach to Isoindolinones and THIQs via Lewis Acid Catalyzed Domino Mukaiyama-Mannich Lactamization/Alkylations: Application in the Synthesis of (±)-Homolaudanosine. |
| Authors of publication | Dhanasekaran, Sivasankaran; Kayet, Anirban; Suneja, Arun; Bisai, Vishnumaya; Singh, Vinod K. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2780 - 2783 |
| a | 5.7399 ± 0.0011 Å |
| b | 15.532 ± 0.003 Å |
| c | 20.365 ± 0.004 Å |
| α | 90° |
| β | 96.93 ± 0.011° |
| γ | 90° |
| Cell volume | 1802.3 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0939 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519850.cif |
| 152910 | 2015-08-05 | cif/ Updating files of 1519850 Original log message: Adding full bibliography for 1519850.cif. |
1519850.cif |
| 137171 | 2015-05-22 | cif/ Adding structures of 1519850 via cif-deposit CGI script. |
1519850.cif |
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Users of the data should acknowledge the original authors of the
structural data.