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Information card for entry 8106972
Preview
| Coordinates | 8106972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H22 N2 O3 |
|---|---|
| Calculated formula | C24 H22 N2 O3 |
| SMILES | C1(=C(C(C2=C(CC(CC2=O)(C)C)O1)c1cc(ccc1)Oc1ccccc1)C#N)N |
| Title of publication | Crystal structure of 2-amino-7,7-dimethyl-5-oxo-4-(3-phenoxy-phenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile |
| Authors of publication | Li, Jing; Sui, Feng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 673 - 675 |
| a | 30.13 ± 0.008 Å |
| b | 8.825 ± 0.002 Å |
| c | 16.021 ± 0.004 Å |
| α | 90° |
| β | 103.293 ± 0.004° |
| γ | 90° |
| Cell volume | 4145.8 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282034 (current) | 2023-03-24 | cif/ Adding structures of 8106972 via cif-deposit CGI script. |
8106972.cif |
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Users of the data should acknowledge the original authors of the
structural data.