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Information card for entry 2242797
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| Coordinates | 2242797.cif |
|---|---|
| Structure factors | 2242797.hkl |
| Original IUCr paper | HTML |
| Common name | 4-adamantylamine-1,2-naphthoquinone |
|---|---|
| Chemical name | 4-[(Adamantan-1-yl)amino]naphthalene-1,2-dione |
| Formula | C20 H21 N O2 |
| Calculated formula | C20 H21 N O2 |
| SMILES | O=C1C=C(NC23CC4CC(CC(C3)C4)C2)c2ccccc2C1=O |
| Title of publication | Crystal structure of 4-[(adamantan-1-yl)amino]naphthalene-1,2-dione |
| Authors of publication | Lamoureux, Guy; Alvarado-Rojas, Mónica; Pineda, Leslie W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 99 - 102 |
| a | 12.8487 ± 0.0005 Å |
| b | 10.8187 ± 0.0004 Å |
| c | 11.8469 ± 0.0005 Å |
| α | 90° |
| β | 112.248 ± 0.001° |
| γ | 90° |
| Cell volume | 1524.2 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0956 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212754 (current) | 2018-12-23 | cif/ hkl/ Adding structures of 2242797 via cif-deposit CGI script. |
2242797.cif 2242797.hkl |
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Users of the data should acknowledge the original authors of the
structural data.