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Information card for entry 1504591
Preview
| Coordinates | 1504591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H31 N2 O2 P S |
|---|---|
| Calculated formula | C38 H31 N2 O2 P S |
| SMILES | S(=O)(=O)(/N=C(\Nc1ccccc1)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Copper-catalyzed multicomponent reaction: facile access to novel phosphorus amidines. |
| Authors of publication | Cui, Sun-Liang; Wang, Jing; Wang, Yan-Guang |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1267 - 1269 |
| a | 11.2087 ± 0.0005 Å |
| b | 12.0664 ± 0.0005 Å |
| c | 13.4025 ± 0.0006 Å |
| α | 103.995 ± 0.0013° |
| β | 112.391 ± 0.001° |
| γ | 97.9045 ± 0.0011° |
| Cell volume | 1572.08 ± 0.12 Å3 |
| Cell temperature | 296 ± 1 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 significantly intense reflections | 0.0401 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504591.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1504591.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504591.cif |
| 42204 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504591 via cif-deposit CGI script. |
1504591.cif |
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Users of the data should acknowledge the original authors of the
structural data.