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Information card for entry 2022802
Preview
| Coordinates | 2022802.cif |
|---|---|
| Structure factors | 2022802.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>tert</i>-Butyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C24 H29 F2 N O4 |
| Calculated formula | C24 H29 F2 N O4 |
| Title of publication | Synthesis, crystal structure and Hirshfeld surface analysis of tert-butyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
| Authors of publication | Pehlivanlar, Ezgi; Yıldırım, Sema Öztürk; Şimşek, Rahime; Akkurt, Mehmet; Butcher, Ray J.; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 7 |
| Pages of publication | 664 - 668 |
| a | 17.6062 ± 0.0011 Å |
| b | 9.7588 ± 0.0007 Å |
| c | 13.1509 ± 0.0009 Å |
| α | 90° |
| β | 95.905 ± 0.002° |
| γ | 90° |
| Cell volume | 2247.5 ± 0.3 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 | 0.0821 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284739 (current) | 2023-07-01 | cif/ hkl/ Adding structures of 2022802 via cif-deposit CGI script. |
2022802.cif 2022802.hkl |
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Users of the data should acknowledge the original authors of the
structural data.