Information card for entry 7160962

Structure parameters

• Formula: C12 H13 Cl O3
• Calculated formula: C12 H13 Cl O3
• Title of publication: Synthesis of α-chloro-β-ketoesters via ytterbium(III) triflate-mediated decarboxylative Claisen-type condensation
• Authors of publication: Shi, Yihao; Yoshikawa, Isao; Sakama, Akihiro; Kudo, Kazuaki
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 5.8919 ± 0.0004 Å
• b: 8.2884 ± 0.0004 Å
• c: 23.4295 ± 0.0014 Å
• α: 90°
• β: 97.035 ± 0.006°
• γ: 90°
• Cell volume: 1135.55 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0847
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No