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Information card for entry 2242747
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| Coordinates | 2242747.cif |
|---|---|
| Structure factors | 2242747.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5'-(Propane-2,2-diyl)bis(2-hydroxybenzaldehyde) |
|---|---|
| Formula | C17 H16 O4 |
| Calculated formula | C17 H16 O4 |
| SMILES | O=Cc1c(O)ccc(C(C)(C)c2ccc(O)c(c2)C=O)c1 |
| Title of publication | Synthesis and crystal structures of 5,5'-(propane-2,2-diyl)bis(2-hydroxybenzaldehyde) and 5,5'-(propane-2,2-diyl)bis(2-hydroxyisophthalaldehyde) |
| Authors of publication | Sausa, Rosario C.; Lastovickova, Dominika N.; La Scala, John J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1872 - 1877 |
| a | 16.6108 ± 0.0006 Å |
| b | 12.0803 ± 0.0006 Å |
| c | 7.0946 ± 0.0004 Å |
| α | 90° |
| β | 90.396 ± 0.004° |
| γ | 90° |
| Cell volume | 1423.59 ± 0.12 Å3 |
| Cell temperature | 298 ± 0.1 K |
| Ambient diffraction temperature | 298 ± 0.1 K |
| Number of distinct elements | 3 |
| 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 | 0.0651 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1155 |
| Weighted residual factors for all reflections included in the refinement | 0.1222 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212134 (current) | 2018-11-23 | cif/ hkl/ Adding structures of 2242747, 2242748 via cif-deposit CGI script. |
2242747.cif 2242747.hkl |
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Users of the data should acknowledge the original authors of the
structural data.