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Information card for entry 1505890
Preview
| Coordinates | 1505890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tisphosphoramide 1d |
|---|---|
| Formula | C51 H54 N3 O4 P |
| Calculated formula | C51 H54 N3 O4 P |
| SMILES | P(=O)(N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1)(N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1)N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1 |
| Title of publication | Structurally well-defined, recoverable C3-symmetric tris(beta-hydroxy phosphoramide)-catalyzed enantioselective borane reduction of ketones. |
| Authors of publication | Du, Da-Ming; Fang, Tao; Xu, Jiaxi; Zhang, Shi-Wei |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 7 |
| Pages of publication | 1327 - 1330 |
| a | 16.645 ± 0.002 Å |
| b | 16.645 ± 0.002 Å |
| c | 9.0395 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2168.9 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.045 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.062 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.798 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 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. |
1505890.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505890.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505890.cif |
| 47826 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505890 via cif-deposit CGI script. |
1505890.cif |
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