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Information card for entry 2240739
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| Coordinates | 2240739.cif |
|---|---|
| Structure factors | 2240739.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(2<i>S</i>,4<i>R</i>)-6-Fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one |
|---|---|
| Formula | C14 H17 F N2 O |
| Calculated formula | C14 H17 F N2 O |
| SMILES | Fc1cc2[C@H](N3C(=O)CCC3)C[C@@H](Nc2cc1)C.Fc1cc2[C@@H](N3C(=O)CCC3)C[C@H](Nc2cc1)C |
| Title of publication | Crystal structure of 1-[(2<i>S</i>*,4<i>R</i>*)-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one |
| Authors of publication | Pradeep, P. S.; Naveen, S.; Kumara, M. N.; Mahadevan, K. M.; Lokanath, N. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | 153 - 156 |
| a | 11.3414 ± 0.0003 Å |
| b | 9.1909 ± 0.0003 Å |
| c | 12.6799 ± 0.0004 Å |
| α | 90° |
| β | 111.569 ± 0.002° |
| γ | 90° |
| Cell volume | 1229.17 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240739.cif 2240739.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240739.cif 2240739.hkl |
| 136901 | 2015-05-18 | cif/ hkl/ Adding structures of 2240739 via cif-deposit CGI script. |
2240739.cif 2240739.hkl |
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Users of the data should acknowledge the original authors of the
structural data.