Information card for entry 1502641

Structure parameters

• Formula: C21 H18 Cl N O
• Calculated formula: C21 H18 Cl N O
• SMILES: Clc1ccc([C@H]2Nc3c(c4c(cccc4)cc3)[C@@H]3OCC[C@H]23)cc1.Clc1ccc([C@@H]2Nc3c(c4c(cccc4)cc3)[C@H]3OCC[C@@H]23)cc1
• Title of publication: Efficient and highly selective method for the synthesis of benzo(naphtho)quinoline derivatives catalyzed by iodine.
• Authors of publication: Wang, Xiang-Shan; Zhou, Jie; Yin, Ming-Yue; Yang, Ke; Tu, Shu-Jiang
• Journal of publication: Journal of combinatorial chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 266 - 269
• a: 9.2367 ± 0.0006 Å
• b: 9.6213 ± 0.0013 Å
• c: 10.4565 ± 0.0008 Å
• α: 103.872 ± 0.006°
• β: 114.049 ± 0.004°
• γ: 92.266 ± 0.006°
• Cell volume: 813.92 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No