Information card for entry 7063071

Structure parameters

• Formula: C15 H14 N2 O
• Calculated formula: C15 H14 N2 O
• SMILES: O=C1Nc2c(N[C@H]1c1ccccc1)c(ccc2)C
• Title of publication: Metal-free cascade reactions for one-pot tetrahydroquinoxaline construction through nitroarene reduction and imine hydrogenation with water
• Authors of publication: Chen, Yanqi; Hao, Subin; Yin, Lingfeng; Song, Xinluo; Liu, Zhiyao; Li, Mingde; Dang, Li
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 14
• Pages of publication: 6103 - 6108
• a: 8.1113 ± 0.0005 Å
• b: 6.7331 ± 0.0003 Å
• c: 11.6092 ± 0.0007 Å
• α: 90°
• β: 105.805 ± 0.007°
• γ: 90°
• Cell volume: 610.06 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0518
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No