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Information card for entry 2013058
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| Coordinates | 2013058.cif |
|---|---|
| Structure factors | 2013058.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-cyano-2-ethoxy-4,6-diphenylpyridine |
|---|---|
| Formula | C20 H16 N2 O |
| Calculated formula | C19.996 H16 N2 O |
| SMILES | CCOc1nc(cc(c1C#N)c1ccccc1)c1ccccc1 |
| Title of publication | C—H···N and C—H···π interactions in 2-ethoxy-4,6-diphenylpyridine-3-carbonitrile |
| Authors of publication | Patel, Urmila H.; Dave, Chaitanya G.; Jotani, Mukesh M.; Shah, Hetal C. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 12 |
| Pages of publication | o697 - o699 |
| a | 8.5542 ± 0.001 Å |
| b | 32.027 ± 0.003 Å |
| c | 12.391 ± 0.0007 Å |
| α | 90° |
| β | 104.493 ± 0.003° |
| γ | 90° |
| Cell volume | 3286.7 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.099 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.129 |
| Weighted residual factors for all reflections included in the refinement | 0.16 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
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