Information card for entry 7246546

Structure parameters

• Formula: C14 H10 O2
• Calculated formula: C14 H10 O2
• Title of publication: Metal-free, 2-MeTHF mediated C(sp)–H functionalization of alkynes with anilines to access diaryl 1,2-diketones bearing lower E-factors
• Authors of publication: Bhukta, Swadhapriya; Chatterjee, Rana; Dandela, Rambabu
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 3034 - 3039
• a: 8.415 ± 0.001 Å
• b: 8.415 ± 0.001 Å
• c: 13.689 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 839.48 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.771
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No