Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236050
Preview
| Coordinates | 2236050.cif |
|---|---|
| Structure factors | 2236050.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>R</i>~P~)-5-Methyl-2-(propan-2-yl)cyclohexyl phenyl{phenyl[(1-phenylethyl)amino]methyl}phosphinate |
|---|---|
| Formula | C31 H40 N O2 P |
| Calculated formula | C31 H40 N O2 P |
| SMILES | [P@](=O)(O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C)(c1ccccc1)[C@H](N[C@@H](c1ccccc1)C)c1ccccc1 |
| Title of publication | (<i>R</i>~P~)-5-Methyl-2-(propan-2-yl)cyclohexyl phenyl{phenyl[(1-phenylethyl)amino]methyl}phosphinate |
| Authors of publication | Yang, Meng; Sun, Yong-Ming; Hou, Qing-Gao; Zhao, Chang-Qiu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2328 |
| a | 5.8944 ± 0.0004 Å |
| b | 11.4875 ± 0.0011 Å |
| c | 43.795 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2965.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1212 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| 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. |
2236050.cif 2236050.hkl |
| 181282 | 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 2/23/60. |
2236050.cif 2236050.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. |
2236050.cif 2236050.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236050.cif 2236050.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. | 2236050.cif 2236050.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236050.cif 2236050.hkl |
| 66139 | 2012-09-06 | cif/ Adding structures of 2236050 via cif-deposit CGI script. |
2236050.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.