Information card for entry 7229764

Structure parameters

• Formula: C22 H20 N2 O2 S
• Calculated formula: C22 H20 N2 O2 S
• SMILES: S(=O)(=O)(/N=C1/N(Cc2ccccc2C1)c1ccccc1)c1ccc(cc1)C
• Title of publication: A new and facile approach to 1,2-dihydroisoquinolin-3(4H)-imines by the Cu(i)-catalyzed reaction of 2-ethynylbenzyl methanesulfonates, sulfonyl azides and amines
• Authors of publication: Huang, Ying; Yi, Weiyin; Sun, Qihui; Zhang, Lirong; Yi, Fengping
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 74
• a: 9.7907 ± 0.0003 Å
• b: 10.0612 ± 0.0003 Å
• c: 10.7006 ± 0.0003 Å
• α: 87.711 ± 0.001°
• β: 85.038 ± 0.001°
• γ: 61.834 ± 0.001°
• Cell volume: 925.77 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No