Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550459
Preview
| Coordinates | 1550459.cif |
|---|---|
| Structure factors | 1550459.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 4-chloro-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C12 H14 Cl N O3 |
| Calculated formula | C12 H14 Cl N O3 |
| SMILES | Clc1c(c(=O)[nH]c2c1CCCC2)C(=O)OCC |
| Title of publication | Ethyl 4-chloro-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate |
| Authors of publication | Rodriguez-Vega, Gibran; Aguirre, Gerardo; Chávez, Daniel |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 1 |
| Pages of publication | x190016 |
| a | 5.7323 ± 0.0003 Å |
| b | 9.2537 ± 0.0005 Å |
| c | 21.6899 ± 0.0012 Å |
| α | 90° |
| β | 91.168 ± 0.005° |
| γ | 90° |
| Cell volume | 1150.3 ± 0.11 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0515 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213010 (current) | 2019-01-12 | cif/ hkl/ Adding structures of 1550459 via cif-deposit CGI script. |
1550459.cif 1550459.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.