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Information card for entry 7217880
Preview
| Coordinates | 7217880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H27 Br N O3 P |
|---|---|
| Calculated formula | C26 H27 Br N O3 P |
| SMILES | Brc1c([C@H](P(=O)(c2ccccc2)c2ccccc2)N2[C@@H](CCC2)C(=O)OCC)cccc1.Brc1c([C@@H](P(=O)(c2ccccc2)c2ccccc2)N2[C@H](CCC2)C(=O)OCC)cccc1 |
| Title of publication | Catalyst-free three-component reaction to synthesize chiral α-amino phosphine oxides |
| Authors of publication | Li, Xi-An; Li, Jia-Yuan; Yang, Bin; Yang, Shang-Dong |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 75 |
| Pages of publication | 39920 |
| a | 9.4832 ± 0.0013 Å |
| b | 11.2471 ± 0.0013 Å |
| c | 12.8517 ± 0.0011 Å |
| α | 104.059 ± 0.009° |
| β | 109.087 ± 0.01° |
| γ | 97.056 ± 0.01° |
| Cell volume | 1225.6 ± 0.3 Å3 |
| Cell temperature | 293.66 ± 0.1 K |
| Ambient diffraction temperature | 293.66 ± 0.1 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 all reflections | 0.0848 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1105 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217880.cif |
| 180509 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78. |
7217880.cif |
| 122726 | 2014-09-03 | cif/ Adding structures of 7217880 via cif-deposit CGI script. |
7217880.cif |
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Users of the data should acknowledge the original authors of the
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