Information card for entry 7217317

Structure parameters

• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: c1c(cccc1[C@H]1C[C@@H](c2ccccc2)c2cc(ccc2N1)OC)N(=O)=O.c1c(cccc1[C@@H]1C[C@H](c2ccccc2)c2cc(ccc2N1)OC)N(=O)=O
• Title of publication: Mechanochemical milling promoted solvent-free imino Diels‒Alder reaction catalyzed by FeCl3: diastereoselective synthesis of cis-2, 4-diphenyl-1,2,3,4-tetrahydroquinolines
• Authors of publication: Tan, Ya-Jun; Zhang, Ze; Wang, Fang-Jian; Wu, Hao-Hao; Li, Qing-Hai
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 9.226 ± 0.005 Å
• b: 9.609 ± 0.005 Å
• c: 12.006 ± 0.007 Å
• α: 84.063 ± 0.013°
• β: 72.757 ± 0.012°
• γ: 69.008 ± 0.012°
• Cell volume: 949.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0752
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No