Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244193
Preview
Coordinates | 2244193.cif |
---|---|
Structure factors | 2244193.hkl |
Original IUCr paper | HTML |
Chemical name | Ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
---|---|
Formula | C22 H27 N O4 |
Calculated formula | C22 H27 N O4 |
Title of publication | Synthesis, crystal structures, and Hirshfeld analysis of three hexahydroquinoline derivatives |
Authors of publication | Steiger, Scott A.; Li, Chun; Oliver, Allen G.; Natale, Nicholas R. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 11 |
a | 15.3492 ± 0.0015 Å |
b | 14.0314 ± 0.0014 Å |
c | 18.3862 ± 0.0018 Å |
α | 90° |
β | 90.0834 ± 0.0017° |
γ | 90° |
Cell volume | 3959.8 ± 0.7 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
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 | 0.0479 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for significantly intense reflections | 0.0883 |
Weighted residual factors for all reflections included in the refinement | 0.0934 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
278353 (current) | 2022-10-05 | cif/ hkl/ Adding structures of 2244192, 2244193, 2244194 via cif-deposit CGI script. |
2244193.cif 2244193.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.