Information card for entry 7217316

Structure parameters

• Formula: C22 H20 N2 O2
• Calculated formula: C22 H20 N2 O2
• SMILES: c12ccc(cc1[C@@H](C[C@H](c1cccc(c1)N(=O)=O)N2)c1ccccc1)C.c12ccc(cc1[C@H](C[C@@H](c1cccc(c1)N(=O)=O)N2)c1ccccc1)C
• 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: 15.3627 ± 0.0013 Å
• b: 9.0461 ± 0.0008 Å
• c: 15.4985 ± 0.0013 Å
• α: 90°
• β: 107.385 ± 0.001°
• γ: 90°
• Cell volume: 2055.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No