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Information card for entry 2100614
Preview
| Coordinates | 2100614.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | (2Z)-1-(2-hydroxy-5-chlorophenyl)-3-phenyl-1,3-propanedione enol |
|---|---|
| Formula | C15 H11 Cl O3 |
| Calculated formula | C15 H11 Cl O3 |
| SMILES | Clc1ccc(O)c(C(=O)/C=C(O)/c2ccccc2)c1 |
| Title of publication | π-Bond cooperativity and anticooperativity effects in resonance-assisted hydrogen bonds (RAHBs) |
| Authors of publication | V. Bertolasi; L. Pretto; G. Gilli; P. Gilli |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 4 |
| Pages of publication | 850 - 863 |
| a | 13.932 ± 0.001 Å |
| b | 5.3108 ± 0.0002 Å |
| c | 17.878 ± 0.001 Å |
| α | 90° |
| β | 105.137 ± 0.003° |
| γ | 90° |
| Cell volume | 1276.9 ± 0.1 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0832 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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