Information card for entry 7151954

Structure parameters

• Formula: C30 H28 Cl2 N2
• Calculated formula: C30 H28 Cl2 N2
• SMILES: c1(cc(ccc1[C@H]1[C@H]([C@H](Cc2ccccc2)N(c2cc(ccc12)Cl)C)c1ccccc1)NC)Cl.c1(cc(ccc1[C@@H]1[C@@H]([C@@H](Cc2ccccc2)N(c2cc(ccc12)Cl)C)c1ccccc1)NC)Cl
• Title of publication: FeCl(3)-Mediated synthesis of polysubstituted tetrahydroquinolines via domino Mannich/Friedel-Crafts reactions of aldehydes and amines.
• Authors of publication: Yang, Yan-Fang; Shu, Xing-Zhong; Wei, Hai-Long; Luo, Jian-Yi; Ali, Shaukat; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 5028 - 5033
• a: 9.4142 ± 0.0009 Å
• b: 16.609 ± 0.0017 Å
• c: 16.8295 ± 0.0017 Å
• α: 90°
• β: 105.173 ± 0.001°
• γ: 90°
• Cell volume: 2539.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0603
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No