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Information card for entry 2011907
Preview
| Coordinates | 2011907.cif |
|---|---|
| Structure factors | 2011907.hkl |
| Original IUCr paper | HTML |
| Formula | C23 H27 Cl O4 |
|---|---|
| Calculated formula | C23 H27 Cl O4 |
| SMILES | C(C1=C(O)CC(C)(C)CC1=O)(C1=C(O)CC(C)(C)CC1=O)c1ccc(Cl)cc1 |
| Title of publication | Packing considerations of bis-dimedone derivatives |
| Authors of publication | Bolte, Michael; Degen, Alexander; Rühl, Stephan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | 446 - 451 |
| a | 14.892 ± 0.001 Å |
| b | 11.813 ± 0.001 Å |
| c | 13.351 ± 0.001 Å |
| α | 90° |
| β | 115.78 ± 0.01° |
| γ | 90° |
| Cell volume | 2114.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0656 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.