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Information card for entry 2229817
Preview
| Coordinates | 2229817.cif |
|---|---|
| Structure factors | 2229817.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,5-Bis(4-fluorophenyl)-5-hydroxy-3-(2-methylpropanoyl)-1-phenylpyrrolidin-2-one |
|---|---|
| Formula | C26 H23 F2 N O3 |
| Calculated formula | C26 H23 F2 N O3 |
| SMILES | Fc1ccc(cc1)[C@H]1[C@@](O)(N(c2ccccc2)C(=O)[C@@H]1C(=O)C(C)C)c1ccc(F)cc1.Fc1ccc(cc1)[C@@H]1[C@](O)(N(c2ccccc2)C(=O)[C@H]1C(=O)C(C)C)c1ccc(F)cc1 |
| Title of publication | 4,5-Bis(4-fluorophenyl)-5-hydroxy-3-(2-methylpropanoyl)-1-phenylpyrrolidin-2-one |
| Authors of publication | Huang, Jian-Ying; Zhou, Fengyan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o873 - o874 |
| a | 24.506 ± 0.004 Å |
| b | 10.218 ± 0.0015 Å |
| c | 20.554 ± 0.003 Å |
| α | 90° |
| β | 121.963 ± 0.002° |
| γ | 90° |
| Cell volume | 4366.5 ± 1.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0874 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229817.cif 2229817.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229817.cif 2229817.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229817.cif 2229817.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. | 2229817.cif 2229817.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229817.cif 2229817.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229817.cif 2229817.hkl |
| 19292 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229817 via cif-deposit CGI script. |
2229817.cif |
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Users of the data should acknowledge the original authors of the
structural data.