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Information card for entry 2101245
Preview
| Coordinates | 2101245.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C20 H22 N2 O3 |
|---|---|
| Calculated formula | C20 H22 N2 O3 |
| SMILES | COc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2c(C1(C)C)cccc2 |
| Title of publication | Structure of three novel photochromic compounds; X-ray crystallographic and theoretical studies |
| Authors of publication | Crano, J.; Knowles, D.; Kwiatkowski, P.; Flood, T.; Ross, R.; Chiang, L.; Lasch, J.; Chadha, R.; Siuzdak, G. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1994 |
| Journal volume | 50 |
| Journal issue | 6 |
| Pages of publication | 772 - 779 |
| a | 12.151 ± 0.002 Å |
| b | 12.09 ± 0.004 Å |
| c | 24.836 ± 0.004 Å |
| α | 90° |
| β | 90.31 ± 0.01° |
| γ | 90° |
| Cell volume | 3648.5 ± 1.5 Å3 |
| Cell temperature | 296 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.0794 |
| Goodness-of-fit parameter for significantly intense reflections | 2.43 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.