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Information card for entry 2100681
Preview
| Coordinates | 2100681.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C23 H20 N2 O4 |
|---|---|
| Calculated formula | C23 H20 N2 O4 |
| SMILES | O=C(C=C(NCc1ccccc1)c1ccc(OC)cc1)c1cc(N(=O)=O)ccc1 |
| Title of publication | Interplay between steric and electronic factors in determining the strength of intramolecular N—H···O resonance-assisted hydrogen bonds in β-enaminones |
| Authors of publication | V. Bertolasi; L. Pretto; V. Ferretti; P. Gilli; G. Gilli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 6 |
| Pages of publication | 1112 - 1120 |
| a | 6.9599 ± 0.0002 Å |
| b | 8.4786 ± 0.0003 Å |
| c | 17.1616 ± 0.0006 Å |
| α | 82.282 ± 0.002° |
| β | 78.773 ± 0.002° |
| γ | 75.599 ± 0.002° |
| Cell volume | 958.18 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1234 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.188 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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.