Information card for entry 7120866

Structure parameters

• Chemical name: ethyl (Z)-2-(3-benzylidene-4-oxo-2-tosyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
• Formula: C27 H25 N O5 S
• Calculated formula: C27 H25 N O5 S
• SMILES: S(=O)(=O)(N1C(=C\c2ccccc2)/C(=O)c2ccccc2C1CC(=O)OCC)c1ccc(cc1)C
• Title of publication: Phosphine catalysed (5 + 1) annulation of ynone/cinnamates with primary amines
• Authors of publication: Ametovski, Jhi; Dutta, Uttam; Burchill, Laura; Maiti, Debrabrata; Lupton, David William; Hooper, Joel
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 10.6859 ± 0.001 Å
• b: 13.7251 ± 0.0015 Å
• c: 15.4139 ± 0.0013 Å
• α: 90°
• β: 93.143 ± 0.006°
• γ: 90°
• Cell volume: 2257.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0622
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No