Information card for entry 1559049

Structure parameters

• Formula: C18 H14 Cl N O
• Calculated formula: C18 H14 Cl N O
• SMILES: c1cc(ccc1/C(=C/C)n1c(=O)ccc2ccccc12)Cl
• Title of publication: Asymmetric allylic substitution‒isomerization to axially chiral enamides via hydrogen-bonding assisted central-to-axial chirality transfer
• Authors of publication: Sun, Chao; Qi, Xiaotian; Min, Xiao-Long; Bai, Xue-Dan; Liu, Peng; He, Ying
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 7.1789 ± 0.0009 Å
• b: 8.6698 ± 0.0011 Å
• c: 24.751 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1540.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No