Information card for entry 7157481

Structure parameters

• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: OC1=C(c2ccc(cc2)C)COC1=O
• 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: 7.57 ± 0.002 Å
• b: 9.753 ± 0.002 Å
• c: 13.656 ± 0.003 Å
• α: 90°
• β: 102.23 ± 0.03°
• γ: 90°
• Cell volume: 985.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No