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Information card for entry 8105002
Preview
| Coordinates | 8105002.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H21 N O3 S |
|---|---|
| Calculated formula | C18 H21 N O3 S |
| SMILES | N1C(=C(C(=O)OCC)C(C2=C1CCCC2=O)c1sc(cc1)C)C |
| Title of publication | Crystal structure of ethyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, C18H21NO3S |
| Authors of publication | Luo, Han-Sheng; Liu, Yao |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 21 - 22 |
| a | 7.2345 ± 0.0018 Å |
| b | 10.842 ± 0.003 Å |
| c | 11.573 ± 0.003 Å |
| α | 69.174 ± 0.004° |
| β | 77.335 ± 0.004° |
| γ | 79.555 ± 0.004° |
| Cell volume | 822.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274303 (current) | 2022-04-04 | cif/ Adding structures of 8105002 via cif-deposit CGI script. |
8105002.cif |
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Users of the data should acknowledge the original authors of the
structural data.