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Information card for entry 1504592
Preview
| Coordinates | 1504592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H37 Br N3 O4 P S2 |
|---|---|
| Calculated formula | C42 H37 Br N3 O4 P S2 |
| SMILES | Brc1ccc(N(C(=N\S(=O)(=O)C)/C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)C(=N\S(=O)(=O)C)\Cc2ccccc2)cc1 |
| 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 | 9.9073 ± 0.0005 Å |
| b | 11.6315 ± 0.0004 Å |
| c | 17.0006 ± 0.0007 Å |
| α | 85.2609 ± 0.001° |
| β | 85.6942 ± 0.0013° |
| γ | 87.5166 ± 0.0013° |
| Cell volume | 1945.53 ± 0.14 Å3 |
| Cell temperature | 296 ± 1 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| 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. |
1504592.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. |
1504592.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504592.cif |
| 42205 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504592 via cif-deposit CGI script. |
1504592.cif |
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Users of the data should acknowledge the original authors of the
structural data.