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Information card for entry 2235114
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| Coordinates | 2235114.cif |
|---|---|
| Structure factors | 2235114.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(Diphenylphosphoryl)(hydroxy)methyl]-5-methoxyphenol |
|---|---|
| Formula | C20 H19 O4 P |
| Calculated formula | C20 H19 O4 P |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)C(O)c1c(O)cc(OC)cc1 |
| Title of publication | 2-[(Diphenylphosphoryl)(hydroxy)methyl]-5-methoxyphenol |
| Authors of publication | Shao, Yutian; Yang, Chao; Xia, Wujiong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1708 |
| a | 8.349 ± 0.007 Å |
| b | 17.406 ± 0.014 Å |
| c | 12.639 ± 0.01 Å |
| α | 90° |
| β | 107.863 ± 0.009° |
| γ | 90° |
| Cell volume | 1748 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181273 (current) | 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 2/23/51. |
2235114.cif 2235114.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. |
2235114.cif 2235114.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235114.cif 2235114.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. | 2235114.cif 2235114.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235114.cif 2235114.hkl |
| 61784 | 2012-07-05 | cif/ Adding structures of 2235114 via cif-deposit CGI script. |
2235114.cif |
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Users of the data should acknowledge the original authors of the
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