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Information card for entry 2242979
Preview
| Coordinates | 2242979.cif |
|---|---|
| Structure factors | 2242979.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | {[(3-{[2-(Diphenylphosphinoyl)ethanamido]methyl}benzyl)carbamoyl]methyl}diphenylphosphine oxide |
|---|---|
| Formula | C36 H34 N2 O4 P2 |
| Calculated formula | C36 H34 N2 O4 P2 |
| SMILES | P(=O)(CC(=O)NCc1cccc(c1)CNC(=O)CP(=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structures of two bis-carbamoylmethylphosphine oxide (CMPO) compounds |
| Authors of publication | VanderWeide, Andrew I.; Staples, Richard J.; Biros, Shannon M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 991 - 996 |
| a | 13.0352 ± 0.0002 Å |
| b | 14.1348 ± 0.0004 Å |
| c | 17.0471 ± 0.0004 Å |
| α | 90° |
| β | 90.217 ± 0.002° |
| γ | 90° |
| Cell volume | 3140.9 ± 0.13 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.01 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242979.cif 2242979.hkl |
| 216005 | 2019-06-15 | cif/ hkl/ Adding structures of 2242979, 2242980 via cif-deposit CGI script. |
2242979.cif 2242979.hkl |
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.