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Information card for entry 2242244
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| Coordinates | 2242244.cif |
|---|---|
| Structure factors | 2242244.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3<i>S</i>*,4<i>R</i>*)-4-Fluoro-3-(4-methoxyphenyl)-1-oxo-2-phenyl-1,2,3,4-\ tetrahydroisoquinoline-4-carboxylic acid |
|---|---|
| Formula | C23 H18 F N O4 |
| Calculated formula | C23 H18 F N O4 |
| SMILES | N1(C(=O)c2ccccc2[C@]([C@@H]1c1ccc(cc1)OC)(F)C(=O)O)c1ccccc1.N1(C(=O)c2ccccc2[C@@]([C@H]1c1ccc(cc1)OC)(F)C(=O)O)c1ccccc1 |
| Title of publication | Crystal structure of (3<i>S</i>*,4<i>R</i>*)-4-fluoro-3-(4-methoxyphenyl)-1-oxo-2-phenyl-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid |
| Authors of publication | Lehmann, Anna; Lechner, Lisa; Radacki, Krzysztof; Braunschweig, Holger; Holzgrabe, Ulrike |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 867 - 870 |
| a | 8.4849 ± 0.0011 Å |
| b | 15.407 ± 0.003 Å |
| c | 14.157 ± 0.002 Å |
| α | 90° |
| β | 102.598 ± 0.016° |
| γ | 90° |
| Cell volume | 1806.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| 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 |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242244.cif 2242244.hkl |
| 199205 | 2017-07-25 | cif/ hkl/ Adding structures of 2242244 via cif-deposit CGI script. |
2242244.cif 2242244.hkl |
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Users of the data should acknowledge the original authors of the
structural data.