Information card for entry 2311973

Structure parameters

• 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 ų
• 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