Information card for entry 7157480

Structure parameters

• Formula: C10 H8 O3
• Calculated formula: C10 H8 O3
• SMILES: O1CC(=C(O)C1=O)c1ccccc1
• Title of publication: Ni(ii)-Catalyzed vinylic C-H functionalization of 2-acetamido-3-arylacrylates to access isotetronic acids.
• Authors of publication: Roy, Biswajit; Das, Eshani; Roy, Avijit; Mal, Dipakranjan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 3697 - 3706
• a: 18.987 ± 0.004 Å
• b: 25.021 ± 0.006 Å
• c: 7.087 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3366.8 ± 1.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No