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Information card for entry 4113672
Preview
| Coordinates | 4113672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 N O4 S |
|---|---|
| Calculated formula | C21 H23 N O4 S |
| Title of publication | An Expedient Phosphine-Catalyzed [4 + 2] Annulation: Synthesis of Highly Functionalized Tetrahydropyridines |
| Authors of publication | Xue-Feng Zhu; Jie Lan; Ohyun Kwon |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 4716 - 4717 |
| a | 14.961 ± 0.003 Å |
| b | 9.4548 ± 0.0016 Å |
| c | 15.518 ± 0.003 Å |
| α | 90° |
| β | 116.715 ± 0.003° |
| γ | 90° |
| Cell volume | 1960.8 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1075 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.837 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4113672.cif |
| 178907 | 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 4/11/36. |
4113672.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113672.cif |
| 66938 | 2012-09-17 | cif/ Adding structures of 4113672 via cif-deposit CGI script. |
4113672.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.