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Information card for entry 2244102
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| Coordinates | 2244102.cif |
|---|---|
| Structure factors | 2244102.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-5,6,7,8-tetrahydro-7,7-dimethyl-4-(naphthalen-2-yl)-5-oxo-4<i>H</i>-chromene-3-carbonitrile |
|---|---|
| Formula | C22 H20 N2 O2 |
| Calculated formula | C22 H20 N2 O2 |
| SMILES | O1C(=C(C(C2=C1CC(CC2=O)(C)C)c1cc2c(cc1)cccc2)C#N)N |
| Title of publication | Crystal structure of 2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-4-(naphthalen-2-yl)-5-oxo-4<i>H</i>-chromene-3-carbonitrile |
| Authors of publication | Hebishy, Ali M. S.; Elgemeie, Galal H.; Ali, Rasha A. E.; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 25.3144 ± 0.0003 Å |
| b | 9.25765 ± 0.00011 Å |
| c | 15.6778 ± 0.0002 Å |
| α | 90° |
| β | 97.8724 ± 0.001° |
| γ | 90° |
| Cell volume | 3639.49 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0373 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275593 (current) | 2022-05-21 | cif/ hkl/ Adding structures of 2244102 via cif-deposit CGI script. |
2244102.cif 2244102.hkl |
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Users of the data should acknowledge the original authors of the
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