Information card for entry 4028107

Structure parameters

• Formula: C33 H31 N O3 S
• Calculated formula: C33 H31 N O3 S
• SMILES: C1[C@@H](C(=C([C@H](Cc2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)c1ccccc1)C(=O)c1ccccc1)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: 9.0919 ± 0.0003 Å
• b: 12.6482 ± 0.0004 Å
• c: 11.9258 ± 0.0004 Å
• α: 90°
• β: 94.663 ± 0.002°
• γ: 90°
• Cell volume: 1366.88 ± 0.08 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: 0.0469
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No