Information card for entry 7158744

Structure parameters

• Formula: C13 H11 Cl O4
• Calculated formula: C13 H11 Cl O4
• SMILES: Clc1cc([C@H]2OC(=O)C[C@]32C(=O)OCC3)ccc1.Clc1cc([C@@H]2OC(=O)C[C@@]32C(=O)OCC3)ccc1
• Title of publication: Reductive Coupling of Allenoates with Aldehydes Catalyzed by Halogenotin Hydride
• Authors of publication: Suzuki, Itaru; Hamada, Yuya; Uji, Yuki; Shibata, Ikuya
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 6.3452 ± 0.0004 Å
• b: 10.1024 ± 0.0006 Å
• c: 19.4282 ± 0.001 Å
• α: 84.271 ± 0.004°
• β: 88.2 ± 0.005°
• γ: 75.258 ± 0.005°
• Cell volume: 1198.35 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.3923
• Weighted residual factors for all reflections included in the refinement: 0.3947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No