Information card for entry 7060154

Structure parameters

• Formula: C20 H23 N O3
• Calculated formula: C20 H23 N O3
• SMILES: COc1cc2c(cc1OC)C(=NCC2)CCc1ccc(OC)cc1
• Title of publication: Synthesis and X-ray crystallographic analysis of free base and hexafluorophosphate salts of 3,4-dihydroisoquinolines from the Bischler‒Napieralski reaction
• Authors of publication: Puerto Galvis, Carlos E.; Granados, Cristian C.; Kouznetsov, Vladimir V.; Macías, Mario A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1565 - 1572
• a: 11.8343 ± 0.0016 Å
• b: 12.4529 ± 0.0011 Å
• c: 14.8774 ± 0.0018 Å
• α: 90°
• β: 106.205 ± 0.013°
• γ: 90°
• Cell volume: 2105.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1077
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.2637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No