Information card for entry 7157483

Structure parameters

• Formula: C11 H7 N O3
• Calculated formula: C11 H7 N O3
• SMILES: OC1=C(c2ccc(C#N)cc2)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: 8.009 Å
• b: 9.607 Å
• c: 13.044 Å
• α: 94.77°
• β: 105.91°
• γ: 108.25°
• Cell volume: 900.812 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1281
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No