Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239385
Preview
| Coordinates | 2239385.cif |
|---|---|
| Structure factors | 2239385.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[5-methoxy-2-(methoxycarbonyl)phenyl] methylphosphonate |
|---|---|
| Formula | C19 H21 O9 P |
| Calculated formula | C19 H21 O9 P |
| SMILES | P(=O)(Oc1cc(OC)ccc1C(=O)OC)(Oc1cc(OC)ccc1C(=O)OC)C |
| Title of publication | Bis[5-methoxy-2-(methoxycarbonyl)phenyl] methylphosphonate |
| Authors of publication | Hussain, Saghir; Deli, Yang; Parveen, Shagufta; Hao, Xin; Zhu, Changjin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o269 |
| a | 7.852 ± 0.002 Å |
| b | 10.616 ± 0.003 Å |
| c | 12.2 ± 0.003 Å |
| α | 70.774 ± 0.009° |
| β | 77.8 ± 0.009° |
| γ | 84.172 ± 0.01° |
| Cell volume | 938 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0476 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
2239385.cif 2239385.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239385.cif 2239385.hkl |
| 181312 | 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 2/23/93. |
2239385.cif 2239385.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. |
2239385.cif 2239385.hkl |
| 110668 | 2014-04-19 | cif/ hkl/ Adding structures of 2239385 via cif-deposit CGI script. |
2239385.cif 2239385.hkl |
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.