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Information card for entry 2311973
Preview
| Coordinates | 2311973.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(4-Hexyloxy-3-hydroxyphenyl)ethanone |
|---|---|
| Formula | C14 H20 O3 |
| Calculated formula | C14 H20 O3 |
| SMILES | O=C(c1ccc(OCCCCCC)c(O)c1)C |
| Title of publication | A combined crystallographic, thermal, Raman and computational study on polymorphism and phase transition in 1-(4-hexyloxy-3-hydroxyphenyl)ethanone. |
| Authors of publication | Suárez, Sebastián; Manzano, Veronica E.; Fantoni, Adolfo C.; Halac, Emilia; Baggio, Ricardo; Cukiernik, Fabio D. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 12 |
| Pages of publication | 1137 - 1143 |
| a | 7.9565 ± 0.0003 Å |
| b | 8.5027 ± 0.0003 Å |
| c | 11.0842 ± 0.0003 Å |
| α | 77.857 ± 0.003° |
| β | 76.632 ± 0.003° |
| γ | 62.158 ± 0.004° |
| Cell volume | 640.51 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311973.cif |
| 246194 | 2019-12-26 | cif/ Adding structures of 2311973 via cif-deposit CGI script. |
2311973.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.