Information card for entry 4021395

Structure parameters

• Formula: C22 H17 N
• Calculated formula: C22 H17 N
• SMILES: n1c(c2ccccc2)c(Cc2ccccc2)cc2ccccc12
• Title of publication: Practical and Simple Synthesis of Substituted Quinolines by an HCl-DMSO System on a Large Scale: Remarkable Effect of the Chloride Ion
• Authors of publication: Shin-ya Tanaka; Makoto Yasuda; Akio Baba
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 800 - 803
• a: 13.878 ± 0.003 Å
• b: 5.461 ± 0.003 Å
• c: 21.321 ± 0.002 Å
• α: 90°
• β: 94.71 ± 0.01°
• γ: 90°
• Cell volume: 1610.6 ± 0.8 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.2393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.542
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No