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Information card for entry 2023026
Preview
| Coordinates | 2023026.cif |
|---|---|
| Structure factors | 2023026.hkl |
| Original IUCr paper | HTML |
| Chemical name | Isopropyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C23 H27 F2 N O4 |
| Calculated formula | C23 H27 F2 N O4 |
| Title of publication | Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(di-fluorometh-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate and <i>tert</i>-butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate. |
| Authors of publication | Yıldırım, Sema Öztürk; Akkurt, Mehmet; Pehlivanlar, Ezgi; Çetin, Gökalp; Şimşek, Rahime; Butcher, Ray J.; Bhattarai, Ajaya |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 3 |
| Pages of publication | 281 - 288 |
| a | 12.255 ± 0.003 Å |
| b | 15.694 ± 0.003 Å |
| c | 21.903 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4212.6 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291117 (current) | 2024-04-06 | cif/ Updating files of 2023025, 2023026, 2023027 Original log message: Adding full bibliography for 2023025--2023027.cif. |
2023026.cif 2023026.hkl |
| 289767 | 2024-02-09 | cif/ hkl/ Adding structures of 2023025, 2023026, 2023027 via cif-deposit CGI script. |
2023026.cif 2023026.hkl |
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