Information card for entry 7158444

Structure parameters

• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: O=C(C(=C)Cn1c2ccccc2ncc1=O)c1ccccc1
• Title of publication: Synthesis of methylene-bridged α,β-unsaturated ketones: α-C_sp³-H methylenation of aromatic ketones using Selectfluor as a mild oxidant.
• Authors of publication: Zhang, Yuan; Liu, Zhiqi; Zhu, Tingyu; Huang, Ying; Fan, Weibin; Huang, Deguang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 415 - 419
• a: 16.6926 ± 0.0003 Å
• b: 6.6723 ± 0.0001 Å
• c: 26.1236 ± 0.0007 Å
• α: 90°
• β: 99.22 ± 0.002°
• γ: 90°
• Cell volume: 2872 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No