Information card for entry 7158445

Structure parameters

• Formula: C19 H16 N2 O3
• Calculated formula: C19 H16 N2 O3
• 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: 9.9698 ± 0.0002 Å
• b: 14.9389 ± 0.0003 Å
• c: 21.1714 ± 0.0004 Å
• α: 90°
• β: 91.459 ± 0.002°
• γ: 90°
• Cell volume: 3152.2 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No