Information card for entry 1566148

Structure parameters

• Formula: C19 H16 Cl N O
• Calculated formula: C19 H16 Cl N O
• SMILES: Clc1ccc(cc1)/C=C/C(=O)N1C=C2C3(C=CC(C=C3)C2)C1
• Title of publication: Dimerizing Cascades of Enallenamides Reveal the Visible-Light- Promoted Activation of Cumulated C-C Double Bonds
• Authors of publication: Maestri, Giovanni; Serafino, Andrea; Chiminelli, Maurizio; Balestri, Davide; Marchiò, Luciano; Bigi, Franca; Maggi, Raimondo; Malacria, Max
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 5.8886 ± 0.0005 Å
• b: 10.0297 ± 0.0009 Å
• c: 13.4799 ± 0.0011 Å
• α: 102.666 ± 0.007°
• β: 94.86 ± 0.007°
• γ: 105.758 ± 0.007°
• Cell volume: 738.69 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No