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Information card for entry 8106923
Preview
| Coordinates | 8106923.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 N2 O3 |
|---|---|
| Calculated formula | C22 H18 N2 O3 |
| SMILES | C1(=C(C(C2=C(CCCC2=O)O1)c1cccc(c1)Oc1ccccc1)C#N)N |
| Title of publication | Crystal structure of 2-amino-4-(3-phenoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C22H18N2O3 |
| Authors of publication | Qu, Ying-Juan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 505 - 506 |
| a | 8.5476 ± 0.001 Å |
| b | 8.7361 ± 0.001 Å |
| c | 13.0076 ± 0.0012 Å |
| α | 80.085 ± 0.008° |
| β | 79.197 ± 0.01° |
| γ | 81.655 ± 0.01° |
| Cell volume | 933.43 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0831 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1512 |
| Weighted residual factors for all reflections included in the refinement | 0.1886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281835 (current) | 2023-03-13 | cif/ Adding structures of 8106923 via cif-deposit CGI script. |
8106923.cif |
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Users of the data should acknowledge the original authors of the
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