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Information card for entry 2239866
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| Coordinates | 2239866.cif |
|---|---|
| Structure factors | 2239866.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Diethyl [(4-chloroanilino)(4-hydroxyphenyl)methyl]phosphonate <i>N</i>,<i>N</i>-dimethylformamide monosolvate |
|---|---|
| Formula | C20 H28 Cl N2 O5 P |
| Calculated formula | C20 H28 Cl N2 O5 P |
| SMILES | c1(ccc(cc1)O)C(Nc1ccc(cc1)Cl)P(=O)(OCC)OCC.CN(C)C=O |
| Title of publication | Crystal structure of diethyl [(4-chloroanilino)(4-hydroxyphenyl)methyl]phosphonate <i>N</i>,<i>N</i>-dimethylformamide monosolvate |
| Authors of publication | Wang, Qing-Ming; Zhu, Ming-Juan; Yang, Jin-Ming; Wang, Shan-Shan; Shang, Yan-Fang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o919 - o920 |
| a | 7.723 ± 0.0003 Å |
| b | 11.6834 ± 0.0005 Å |
| c | 13.4582 ± 0.0005 Å |
| α | 69.872 ± 0.002° |
| β | 88.159 ± 0.002° |
| γ | 83.841 ± 0.002° |
| Cell volume | 1133.58 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1584 |
| Weighted residual factors for all reflections included in the refinement | 0.1744 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2239866.cif 2239866.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. |
2239866.cif 2239866.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. |
2239866.cif 2239866.hkl |
| 121848 | 2014-08-10 | cif/ hkl/ Adding structures of 2239866 via cif-deposit CGI script. |
2239866.cif 2239866.hkl |
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