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Information card for entry 2019123
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| Coordinates | 2019123.cif |
|---|---|
| Structure factors | 2019123.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[Anilino(diphenylphosphoryl)methyl]phenol |
|---|---|
| Formula | C25 H22 N O2 P |
| Calculated formula | C25 H22 N O2 P |
| SMILES | P(=O)(C(Nc1ccccc1)c1ccccc1O)(c1ccccc1)c1ccccc1 |
| Title of publication | 2-[Anilino(diphenylphosphoryl)methyl]phenol from a three-component Kabachnik‒Fields reaction |
| Authors of publication | Wu, Ming-Shu; Feng, Qing-Qin; Li, Gao-Nan; Wan, De-Hui |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 1070 - 1072 |
| a | 12.5489 ± 0.0004 Å |
| b | 16.456 ± 0.0005 Å |
| c | 20.9643 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4329.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1061 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/91. |
2019123.cif 2019123.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019123.cif 2019123.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019123.cif 2019123.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019123.cif 2019123.hkl |
| 88601 | 2013-10-02 | cif/ Adding structures of 2019123 via cif-deposit CGI script. |
2019123.cif |
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Users of the data should acknowledge the original authors of the
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