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Information card for entry 4036512
Preview
| Coordinates | 4036512.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H24 N O3 P |
|---|---|
| Calculated formula | C23 H24 N O3 P |
| SMILES | P(=O)(c1[nH]c2C(CCc2c1C)C(=O)OCC)(c1ccccc1)c1ccccc1 |
| Title of publication | Reaction of 2H-Azirine-Phosphine Oxides and -Phosphonates with Enolates Derived from β-Keto Esters. |
| Authors of publication | Vélez Del Burgo, Ander; Ochoa de Retana, Ana M.; de Los Santos, Jesús M; Palacios, Francisco |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 1 |
| Pages of publication | 100 - 108 |
| a | 8.587 ± 0.003 Å |
| b | 10.068 ± 0.004 Å |
| c | 13.25 ± 0.005 Å |
| α | 102.196 ± 0.005° |
| β | 101.982 ± 0.005° |
| γ | 99.839 ± 0.007° |
| Cell volume | 1067.3 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1557 |
| Residual factor for significantly intense reflections | 0.1185 |
| Weighted residual factors for significantly intense reflections | 0.3372 |
| Weighted residual factors for all reflections included in the refinement | 0.3576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.171 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036512.cif |
| 234798 | 2019-11-23 | cif/ Adding structures of 4036512 via cif-deposit CGI script. |
4036512.cif |
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Users of the data should acknowledge the original authors of the
structural data.