Information card for entry 7204229

Structure parameters

• Formula: C19 H21 N
• Calculated formula: C19 H21 N
• SMILES: C1(=N[C@H]([C@@H](c2c1cccc2)c1ccccc1)C(C)C)C
• Title of publication: The asymmetric Bischler‒Napieralski reaction: preparation of 1,3,4-trisubstituted 1,2,3,4-tetrahydroisoquinolines
• Authors of publication: Marcello Nicoletti; David O'Hagan; Alexandra M. Z. Slawin
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 116 - 121
• a: 5.9721 ± 0.0003 Å
• b: 8.5759 ± 0.0004 Å
• c: 30.5762 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1565.99 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No