Information card for entry 1546330

Structure parameters

• Formula: C16 H10 N2 O3
• Calculated formula: C16 H10 N2 O3
• SMILES: N#Cc1ccc(c(c1)N1C(=O)c2ccccc2C1=O)OC
• Title of publication: Photoredox ketone catalysis for the direct C‒H imidation and acyloxylation of arenes
• Authors of publication: Tripathi, Chandra Bhushan; Ohtani, Tsuyoshi; Corbett, Michael T.; Ooi, Takashi
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 23.536 ± 0.012 Å
• b: 42.75 ± 0.02 Å
• c: 5.126 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5158 ± 5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No