Information card for entry 7063070

Structure parameters

• Chemical name: CCDC Area Detector
• Formula: C20 H16 N2 O
• Calculated formula: C20 H16 N2 O
• SMILES: O=C1N(c2ccccc2)c2ccccc2NC1c1ccccc1
• 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: 5.6923 ± 0.0001 Å
• b: 11.2384 ± 0.0003 Å
• c: 11.8487 ± 0.0003 Å
• α: 109.053 ± 0.002°
• β: 93.53 ± 0.002°
• γ: 92.661 ± 0.002°
• Cell volume: 713.32 ± 0.03 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No