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Information card for entry 7117457
Preview
| Coordinates | 7117457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 7-Oxo-5,12-dihydro-7H-isoindolo [2,1-b]isoquinoline-11b-carboxylic acid tert-butylamide |
|---|---|
| Formula | C21 H22 N2 O2 |
| Calculated formula | C21 H22 N2 O2 |
| SMILES | O=C(NC(C)(C)C)C12N(C(=O)c3ccccc13)Cc1ccccc1C2 |
| 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 | 9.2332 ± 0.0015 Å |
| b | 10.3088 ± 0.0017 Å |
| c | 10.7141 ± 0.0018 Å |
| α | 105.017 ± 0.003° |
| β | 100.269 ± 0.003° |
| γ | 102.043 ± 0.003° |
| Cell volume | 933.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0707 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
7117457.cif |
| 141483 | 2015-07-09 | cif/ Adding structures of 7117455, 7117456, 7117457 via cif-deposit CGI script. |
7117457.cif |
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Users of the data should acknowledge the original authors of the
structural data.