Information card for entry 7126768

Structure parameters

• Formula: C22 H17 Cl O4
• Calculated formula: C22 H17 Cl O4
• Title of publication: Organocatalytic asymmetric synthesis of β,β-diaryl ketones via one-pot tandem dehydration/1,6-addition/decarboxylation transformation of β-keto acids and 4-hydroxybenzyl alcohols.
• Authors of publication: Niu, Jia-Pan; Nie, Jing; Li, Shen; Ma, Jun-An
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 61
• Pages of publication: 8687 - 8690
• a: 5.6683 ± 0.0008 Å
• b: 12.265 ± 0.0019 Å
• c: 32.881 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2285.9 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No