Information card for entry 2020001

Structure parameters

• Chemical name: Ethyl 4''-bromo-4-fluoro-5'-hydroxy-1,1':3',1''-terphenyl-4'-carboxylate
• Formula: C21 H16 Br F O3
• Calculated formula: C21 H16 Br F O3
• SMILES: c1(ccc(F)cc1)c1cc(c(c(c1)O)C(=O)OCC)c1ccc(Br)cc1
• Title of publication: A chalcone showing positional disorder, two related diarylcyclohexenones showing enantiomeric disorder and a related hydroxyterphenyl, all derived from simple carbonyl precursors
• Authors of publication: Salian, Vinutha V.; Narayana, Badiadka; Yathirajan, Hemmige S.; Akkurt, Mehmet; Çelik, Ömer; Ersanlı, Cem Cüneyt; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• a: 10.0725 ± 0.0003 Å
• b: 12.5793 ± 0.0003 Å
• c: 14.9438 ± 0.0004 Å
• α: 104.332 ± 0.001°
• β: 92.467 ± 0.001°
• γ: 94.565 ± 0.001°
• Cell volume: 1824.84 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes