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Information card for entry 2237473
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| Coordinates | 2237473.cif |
|---|---|
| Structure factors | 2237473.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 4-(4-fluoroanilino)-1,2,6-tris(4-fluorophenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate |
|---|---|
| Formula | C31 H24 F4 N2 O2 |
| Calculated formula | C31 H24 F4 N2 O2 |
| SMILES | O=C(OC)C1=C(C[C@H](N([C@@H]1c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(F)cc1.O=C(OC)C1=C(C[C@@H](N([C@H]1c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(F)cc1)Nc1ccc(F)cc1 |
| Title of publication | Methyl 4-(4-fluoroanilino)-1,2,6-tris(4-fluorophenyl)-1,2,5,6-tetrahydropyridine-3-carboxylate |
| Authors of publication | Anthal, Sumati; Brahmachari, Goutam; Das, Suvankar; Kant, Rajni; Gupta, Vivek K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o373 - o374 |
| a | 9.799 ± 0.0002 Å |
| b | 10.7316 ± 0.0004 Å |
| c | 13.7395 ± 0.0004 Å |
| α | 110.797 ± 0.003° |
| β | 100.338 ± 0.002° |
| γ | 96.323 ± 0.002° |
| Cell volume | 1304.81 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181296 (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 2/23/74. |
2237473.cif 2237473.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. |
2237473.cif 2237473.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237473.cif 2237473.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237473.cif 2237473.hkl |
| 78761 | 2013-04-02 | cif/ Adding structures of 2237473 via cif-deposit CGI script. |
2237473.cif |
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Users of the data should acknowledge the original authors of the
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