Information card for entry 4032344

Structure parameters

• Formula: C25 H27 N O4 S
• Calculated formula: C25 H27 N O4 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC2CCC=C(C2=C(C1)OC(=O)C)Cc1ccccc1
• Title of publication: Silver-Catalyzed 1,3-Acyloxy Migration/Diels-Alder Reaction of 1,9-Dien-4-yne Esters to Partially Hydrogenated Isoquinolines.
• Authors of publication: Zhao, Yichao; Jin, Jianwen; Boyle, Joshua William; Lee, Bo Ra; Day, David Philip; Susanti, Dewi; Clarkson, Guy James; Chan, Philip Wai Hong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 6
• Pages of publication: 2826 - 2834
• a: 11.21961 ± 0.00004 Å
• b: 11.09937 ± 0.00005 Å
• c: 18.19019 ± 0.00007 Å
• α: 90°
• β: 104.933 ± 0.0004°
• γ: 90°
• Cell volume: 2188.73 ± 0.016 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No