Information card for entry 7129878

Structure parameters

• Formula: C22 H18 O
• Calculated formula: C22 H18 O
• SMILES: O=Cc1cc(C(=C\C)/c2ccccc2)ccc1c1ccccc1
• Title of publication: Regiospecific constructing m-alkenyl benzaldehyde from β-bromoenal and vinyl borate
• Authors of publication: Xin, Xiaolan; Liu, Yilin; Zhou, Lu; Li, You; Luo, Han; Liu, Lei; Bai, Ruopeng; Lan, Yu; Li, Baosheng
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.9796 ± 0.0002 Å
• b: 18.2987 ± 0.0004 Å
• c: 22.0157 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3214.65 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No