Information card for entry 2020000

Structure parameters

• Chemical name: Methyl (1<i>RS</i>, 6<i>SR</i>)-4-(4-chlorophenyl)-6-[4-(propan-2-yl)phenyl]-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C23 H23 Cl O3
• Calculated formula: C23 H23 Cl O3
• 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: 17.4871 ± 0.0011 Å
• b: 11.59 ± 0.0008 Å
• c: 10.0167 ± 0.0007 Å
• α: 90°
• β: 95.3 ± 0.002°
• γ: 90°
• Cell volume: 2021.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.091
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes