Information card for entry 1559050

Structure parameters

• Formula: C19 H17 N O2
• Calculated formula: C19 H17 N O2
• SMILES: c1ccccc1[C@@]1([C@@H](C)O1)n1c2ccccc2c(cc1=O)C
• 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: 8.9647 ± 0.0003 Å
• b: 9.7465 ± 0.0004 Å
• c: 9.235 ± 0.0003 Å
• α: 90°
• β: 110.225 ± 0.001°
• γ: 90°
• Cell volume: 757.15 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No