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Information card for entry 4119523
Preview
| Coordinates | 4119523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H23 Cl N2 O4 |
|---|---|
| Calculated formula | C32 H23 Cl N2 O4 |
| SMILES | Clc1ccc(c2ncc(OC(=O)c3ccccc3)c(N(c3ccc(OC)cc3)C(=O)c3ccccc3)c2)cc1 |
| Title of publication | Synthesis of Substituted Pyridines from Cascade [1 + 5] Cycloaddition of Isonitriles to N-Formylmethyl-Substituted Enamides, Aerobic Oxidative Aromatization, and Acyl Transfer Reaction |
| Authors of publication | Chuan-Hu Lei; De-Xian Wang; Liang Zhao; Jieping Zhu; Mei-Xiang Wang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 4708 - 4711 |
| a | 10.985 ± 0.002 Å |
| b | 11.022 ± 0.002 Å |
| c | 11.542 ± 0.002 Å |
| α | 77.49 ± 0.03° |
| β | 76.3 ± 0.03° |
| γ | 82.6 ± 0.03° |
| Cell volume | 1321 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119523.cif |
| 178966 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95. |
4119523.cif |
| 103681 | 2014-03-06 | cif/ Adding structures of 4119523 via cif-deposit CGI script. |
4119523.cif |
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Users of the data should acknowledge the original authors of the
structural data.