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Information card for entry 2231586
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| Coordinates | 2231586.cif |
|---|---|
| Structure factors | 2231586.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-Phenyl (benzylamido)(<i>p</i>-tolylamido)phosphinate |
|---|---|
| Formula | C20 H21 N2 O2 P |
| Calculated formula | C20 H21 N2 O2 P |
| SMILES | P(=O)(Oc1ccccc1)(NCc1ccccc1)Nc1ccc(cc1)C |
| Title of publication | <i>rac</i>-Phenyl (benzylamido)(<i>p</i>-tolylamido)phosphinate |
| Authors of publication | Pourayoubi, Mehrdad; Karimi Ahmadabad, Fatemeh; Nečas, Marek |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2523 |
| a | 9.6986 ± 0.0005 Å |
| b | 13.0751 ± 0.0006 Å |
| c | 14.3446 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1819.04 ± 0.14 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231586.cif 2231586.hkl |
| 181237 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/15. |
2231586.cif 2231586.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231586.cif 2231586.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231586.cif 2231586.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231586.cif 2231586.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231586.cif 2231586.hkl |
| 27716 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231586 via cif-deposit CGI script. |
2231586.cif |
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Users of the data should acknowledge the original authors of the
structural data.