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Information card for entry 7117456
Preview
| Coordinates | 7117456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-Methylene-6-oxo-1,2,3,4-tetrahydro-6H-pyrido [2,1-a]isoindole-10b-carboxylic acid tert-butylamide |
|---|---|
| Formula | C18 H22 N2 O2 |
| Calculated formula | C18 H22 N2 O2 |
| Title of publication | Ugi-derived dehydroalanines as a pivotal template in the diversity oriented synthesis of aza-polyheterocycles. |
| Authors of publication | García-González, Ma Carmen; Hernández-Vázquez, Eduardo; Gordillo-Cruz, Raúl E; Miranda, Luis D. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 58 |
| Pages of publication | 11669 - 11672 |
| a | 9.1496 ± 0.0013 Å |
| b | 9.3085 ± 0.0013 Å |
| c | 19.945 ± 0.003 Å |
| α | 90° |
| β | 95.325 ± 0.002° |
| γ | 90° |
| Cell volume | 1691.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1136 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1274 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117456.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117456.cif |
| 141483 | 2015-07-09 | cif/ Adding structures of 7117455, 7117456, 7117457 via cif-deposit CGI script. |
7117456.cif |
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Users of the data should acknowledge the original authors of the
structural data.