Information card for entry 1570359

Structure parameters

• Formula: C23 H21 Cl F2 N2 O5
• Calculated formula: C23 H21 Cl F2 N2 O5
• Title of publication: Understanding divergent substrate stereoselectivity in the isothiourea-catalysed conjugate addition of cyclic α-substituted β-ketoesters to α,β-unsaturated aryl esters.
• Authors of publication: Yuan, Ding; Goodfellow, Alister S.; Kasten, Kevin; Duan, Zhuan; Kang, Tengfei; Cordes, David B.; McKay, Aidan P.; Bühl, Michael; Boyce, Gregory R.; Smith, Andrew D.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 14146 - 14156
• a: 9.32874 ± 0.00006 Å
• b: 14.9932 ± 0.00009 Å
• c: 16.18409 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2263.63 ± 0.03 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 6
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No