Information card for entry 2019999

Structure parameters

• Chemical name: (5<i>RS</i>)-3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]cyclohex-2-en-1-one
• Formula: C21 H21 Cl O
• Calculated formula: C21 H21 Cl O
• 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: 6.6259 ± 0.0008 Å
• b: 8.6868 ± 0.0011 Å
• c: 30.472 ± 0.004 Å
• α: 90°
• β: 91.765 ± 0.004°
• γ: 90°
• Cell volume: 1753.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes