Information card for entry 7154197

Structure parameters

• Formula: C25 H20 Cl F2 N O2
• Calculated formula: C25 H20 Cl F2 N O2
• SMILES: Clc1c(N2C(c3c(ccc(F)c3)C=C2c2ccc(OC)cc2)CC(=O)C)ccc(F)c1
• Title of publication: An expedient approach to 1,2-dihydroisoquinoline derivatives via cobalt catalysed 6-endo dig cyclization followed by Mannich condensation of o-alkynylarylaldimines.
• Authors of publication: Urvashi, ?; Rastogi, Gaurav K.; Ginotra, Sandeep K.; Agarwal, Alka; Tandon, Vibha
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1000 - 1007
• a: 8.5989 ± 0.0006 Å
• b: 16.1254 ± 0.0013 Å
• c: 15.4619 ± 0.001 Å
• α: 90°
• β: 95.125 ± 0.006°
• γ: 90°
• Cell volume: 2135.4 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No