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Information card for entry 2239855
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| Coordinates | 2239855.cif |
|---|---|
| Structure factors | 2239855.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-(diethoxyphosphoryl)-2-(2,3,4-trimethoxyphenyl)acetate |
|---|---|
| Formula | C17 H27 O8 P |
| Calculated formula | C17 H27 O8 P |
| SMILES | P(=O)(C(c1ccc(c(c1OC)OC)OC)C(=O)OCC)(OCC)OCC |
| Title of publication | Crystal structure of ethyl 2-(diethoxyphosphoryl)-2-(2,3,4-trimethoxyphenyl)acetate |
| Authors of publication | Schubert, Moritz; Schollmeyer, Dieter; Waldvogel, Siegfried R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o897 - o898 |
| a | 9.6314 ± 0.0014 Å |
| b | 23.749 ± 0.004 Å |
| c | 8.8155 ± 0.0014 Å |
| α | 90° |
| β | 104.117 ± 0.004° |
| γ | 90° |
| Cell volume | 1955.5 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0768 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1242 |
| Weighted residual factors for all reflections included in the refinement | 0.1366 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239855.cif 2239855.hkl |
| 181317 | 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 2/23/98. |
2239855.cif 2239855.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. |
2239855.cif 2239855.hkl |
| 121837 | 2014-08-10 | cif/ hkl/ Adding structures of 2239855 via cif-deposit CGI script. |
2239855.cif 2239855.hkl |
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Users of the data should acknowledge the original authors of the
structural data.