Information card for entry 2219734

Structure parameters

• Chemical name: 1-(5-Chloro-2,4-dihydroxyphenyl)-2-(4-ethoxyphenyl)ethanone
• Formula: C16 H15 Cl O4
• Calculated formula: C16 H15 Cl O4
• SMILES: c1(c(O)cc(O)c(Cl)c1)C(=O)Cc1ccc(cc1)OCC
• Title of publication: 1-(5-Chloro-2,4-dihydroxyphenyl)-2-(4-ethoxyphenyl)ethanone
• Authors of publication: Botting, Nigel P.; Slawin, Alexandra M. Z.; Zhang, Qingzhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2030
• a: 19.255 ± 0.006 Å
• b: 4.6454 ± 0.0015 Å
• c: 31.109 ± 0.011 Å
• α: 90°
• β: 90.519 ± 0.007°
• γ: 90°
• Cell volume: 2782.5 ± 1.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes