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Information card for entry 4027517
Preview
| Coordinates | 4027517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 N O4 |
|---|---|
| Calculated formula | C13 H13 N O4 |
| SMILES | O1C(=C2C=CN(C(=O)OCC)C=C2)C(=CC1=O)C |
| Title of publication | Intramolecular Cyclization Manifolds of 4-Alkylpyridines Bearing Ambiphilic Side Chains: Construction of Spirodihydropyridines or Benzylic Cyclization via Anhydrobase Intermediates |
| Authors of publication | Sharavathi G. Parameswarappa; F. Christopher Pigge |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 8038 - 8048 |
| a | 7.3151 ± 0.0008 Å |
| b | 7.761 ± 0.0009 Å |
| c | 11.2261 ± 0.0012 Å |
| α | 110.235 ± 0.005° |
| β | 93.78 ± 0.005° |
| γ | 93.453 ± 0.005° |
| Cell volume | 594.35 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0993 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1695 |
| Weighted residual factors for all reflections included in the refinement | 0.2008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.391 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4027517.cif |
| 178454 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75. |
4027517.cif |
| 81599 | 2013-04-15 | cif/ Adding structures of 4027517 via cif-deposit CGI script. |
4027517.cif |
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Users of the data should acknowledge the original authors of the
structural data.