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Information card for entry 4036480
Preview
| Coordinates | 4036480.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 N4 O P S |
|---|---|
| Calculated formula | C23 H25 N4 O P S |
| SMILES | S=C(NCCOP1N(c2ccccc2)CCN1c1ccccc1)Nc1ccccc1 |
| Title of publication | Utility of Bifunctional N-Heterocyclic Phosphine (NHP)-Thioureas for Metal-Free Carbon-Phosphorus Bond Construction toward Regio- and Stereoselective Formation of Vinylphosphonates. |
| Authors of publication | Mulla, Karimulla; Aleshire, Kyle L.; Forster, Paul M.; Kang, Jun Yong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 1 |
| Pages of publication | 77 - 88 |
| a | 6.3703 ± 0.0009 Å |
| b | 12.1555 ± 0.0018 Å |
| c | 15.503 ± 0.002 Å |
| α | 108.683 ± 0.002° |
| β | 98.291 ± 0.002° |
| γ | 100.081 ± 0.002° |
| Cell volume | 1093.5 ± 0.3 Å3 |
| Cell temperature | 100.03 K |
| Ambient diffraction temperature | 100.03 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0775 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
4036480.cif |
| 234750 | 2019-11-23 | cif/ Adding structures of 4036480 via cif-deposit CGI script. |
4036480.cif |
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Users of the data should acknowledge the original authors of the
structural data.