Information card for entry 4028109

Structure parameters

• Formula: C35 H33 N O4 S
• Calculated formula: C35 H33 N O4 S
• SMILES: C1[C@@H](C(=C([C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)c1ccccc1)CC(=O)C
• 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: 8.4185 ± 0.0001 Å
• b: 10.1636 ± 0.0001 Å
• c: 10.2129 ± 0.0001 Å
• α: 94.193 ± 0.001°
• β: 110.298 ± 0.001°
• γ: 113.931 ± 0.001°
• Cell volume: 725.441 ± 0.017 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No