Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2022936
Preview
| Coordinates | 2022936.cif |
|---|---|
| Structure factors | 2022936.hkl |
| Original IUCr paper | HTML |
| Chemical name | Isobutyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-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, characterization, crystal structure and Hirshfeld surface analysis of isobutyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
| Authors of publication | Yıldırım, Sema Öztürk; Akkurt, Mehmet; Çetin, Gökalp; Şimşek, Rahime; Butcher, Ray J.; Bhattarai, Ajaya |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 1132 - 1136 |
| a | 11.9879 ± 0.0007 Å |
| b | 12.1807 ± 0.0007 Å |
| c | 15.4518 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2256.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288939 (current) | 2024-01-07 | cif/ Updating files of 2022936 Original log message: Adding full bibliography for 2022936.cif. |
2022936.cif 2022936.hkl |
| 287538 | 2023-11-11 | cif/ hkl/ Adding structures of 2022936 via cif-deposit CGI script. |
2022936.cif 2022936.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.