Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229953
Preview
| Coordinates | 2229953.cif |
|---|---|
| Structure factors | 2229953.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-<i>tert</i>-Butyl <i>O</i>-2-isopropyl-5-methylcyclohexyl phenylphosphonamidate |
|---|---|
| Formula | C20 H34 N O2 P |
| Calculated formula | C20 H34 N O2 P |
| SMILES | [P@](=O)(O[C@H]1[C@H](C(C)C)CC[C@H](C1)C)(NC(C)(C)C)c1ccccc1 |
| Title of publication | <i>N</i>-<i>tert</i>-Butyl <i>O</i>-2-isopropyl-5-methylcyclohexyl phenylphosphonamidate |
| Authors of publication | Liu, Li-Juan; Meng, Fan-Jie; Xu, Hao; Wang, Daqi; Zhao, Chang-Qiu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1244 |
| a | 8.305 ± 0.003 Å |
| b | 11.064 ± 0.004 Å |
| c | 22.557 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2072.7 ± 1.3 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 | 0.1203 |
| Residual factor for significantly intense reflections | 0.0533 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1297 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181220 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/99. |
2229953.cif 2229953.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229953.cif 2229953.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229953.cif 2229953.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. | 2229953.cif 2229953.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229953.cif 2229953.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2229953.cif 2229953.hkl |
| 20009 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2229953 via cif-deposit CGI script. |
2229953.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.