Information card for entry 7057878

Structure parameters

• Formula: C17 H11 Cl N2 O3
• Calculated formula: C17 H11 Cl N2 O3
• Title of publication: Chemoselective phosphine-catalyzed cyanoacylation of α-dicarbonyl compounds: a general method for the synthesis of cyanohydrin esters with one quaternary stereocenter
• Authors of publication: Zhang, Honghui; Liu, Rongfang; Liu, Jialin; Fan, Binbin; Li, Ruifeng; Qiao, Yan; Zhou, Rong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 24
• Pages of publication: 19720
• a: 8.0653 ± 0.0016 Å
• b: 8.4613 ± 0.0017 Å
• c: 12.124 ± 0.002 Å
• α: 99.73 ± 0.03°
• β: 96.54 ± 0.03°
• γ: 97.78 ± 0.03°
• Cell volume: 800 ± 0.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0576
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No