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Information card for entry 8106339
Preview
| Coordinates | 8106339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H22 N2 O4 |
|---|---|
| Calculated formula | C21 H22 N2 O4 |
| SMILES | O(CC)C(=O)C1=C(OC2=C(C1c1cccc(c1)C#N)C(=O)CC(C2)(C)C)N |
| Title of publication | Crystal structure of ethyl 2-amino-4-(3-cyanophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate, C21H22N2O4 |
| Authors of publication | Yang, Dao-Qiu; Li, Zhen-Ming |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 5 |
| Pages of publication | 903 - 904 |
| a | 8.1261 ± 0.0014 Å |
| b | 11.829 ± 0.002 Å |
| c | 20.123 ± 0.004 Å |
| α | 90° |
| β | 98.002 ± 0.003° |
| γ | 90° |
| Cell volume | 1915.5 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279731 (current) | 2022-12-06 | cif/ Adding structures of 8106339 via cif-deposit CGI script. |
8106339.cif |
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Users of the data should acknowledge the original authors of the
structural data.