Information card for entry 4028108

Structure parameters

• Formula: C35 H33 N O4 S
• Calculated formula: C35 H33 N O4 S
• SMILES: C(=O)(C)O[C@@](c1ccccc1)(C#Cc1ccccc1)[C@H](Cc1ccccc1)N(CC=C)S(=O)(=O)c1ccc(C)cc1
• Title of publication: Gold-Catalyzed Cycloisomerization of 1,7-Enyne Esters to Structurally Diverse cis-1,2,3,6-Tetrahydropyridin-4-yl Ketones
• Authors of publication: Weidong Rao; Sally; Ming Joo Koh; Philip Wai Hong Chan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3183 - 3195
• a: 9.1148 ± 0.0003 Å
• b: 10.8578 ± 0.0004 Å
• c: 15.6645 ± 0.0006 Å
• α: 90°
• β: 106.397 ± 0.002°
• γ: 90°
• Cell volume: 1487.21 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No