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Information card for entry 4030316
Preview
| Coordinates | 4030316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (S)-2-(((3aR,7aR)-1,3-diisopropyl-2-oxidohexahydro-1H-benzo[d][1,3,2] diazaphosphol-2(3H)-yl)amino)-1-morhpolino-2-phenylethanone |
|---|---|
| Formula | C24 H39 N4 O3 P |
| Calculated formula | C24 H39 N4 O3 P |
| SMILES | P1(=O)(N([C@@H]2CCCC[C@H]2N1C(C)C)C(C)C)N[C@@H](c1ccccc1)C(=O)N1CCOCC1 |
| Title of publication | Asymmetric Carbamoyl Anion Additions to Chiral N-Phosphonyl Imines via the GAP Chemistry Process and Stereoselectivity Enrichments. |
| Authors of publication | Seifert, Cole W.; Pindi, Suresh; Li, Guigen |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 447 |
| a | 9.2564 ± 0.0003 Å |
| b | 11.0884 ± 0.0004 Å |
| c | 11.8407 ± 0.0004 Å |
| α | 90° |
| β | 93.789 ± 0.0019° |
| γ | 90° |
| Cell volume | 1212.66 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
4030316.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030316.cif |
| 130713 | 2015-02-04 | cif/ Updating files of 4030316 Original log message: Adding full bibliography for 4030316.cif. |
4030316.cif |
| 128654 | 2014-12-13 | cif/ Adding structures of 4030316 via cif-deposit CGI script. |
4030316.cif |
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