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Information card for entry 1504329
Preview
| Coordinates | 1504329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 1-Benzyl-4-isopropyl-2-oxo-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-b]pyridine-7-carboxylate |
|---|---|
| Formula | C20 H24 N2 O3 |
| Calculated formula | C20 H24 N2 O3 |
| SMILES | O(C(=O)c1[nH]cc2C(CC(=O)N(c12)Cc1ccccc1)C(C)C)CC |
| Title of publication | [3 + 2] Cycloaddition Reactions in the Synthesis of Triazolo[4,5-b]pyridin-5-ones and Pyrrolo[3,4-b]pyridin-2-ones |
| Authors of publication | Gao, Yongnian; Lam, Yulin |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 2 |
| Pages of publication | 327 |
| a | 9.2494 ± 0.0005 Å |
| b | 16.5966 ± 0.0009 Å |
| c | 24.0869 ± 0.0013 Å |
| α | 90° |
| β | 100.324 ± 0.001° |
| γ | 90° |
| Cell volume | 3637.7 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1435 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504329.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504329.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504329.cif |
| 41292 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504329, 1504330 via cif-deposit CGI script. |
1504329.cif |
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