Information card for entry 4028113

Structure parameters

• Formula: C37 H45 N O5 S Si
• Calculated formula: C37 H45 N O5 S Si
• SMILES: C1CC1C(=O)C[C@@H]1C(=C(c2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)N(C1)S(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1.C1CC1C(=O)C[C@H]1C(=C(c2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)N(C1)S(=O)(=O)c1ccc(C)cc1)C(=O)c1ccccc1
• 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: 15.6706 ± 0.0004 Å
• b: 11.6448 ± 0.0003 Å
• c: 18.6587 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3404.86 ± 0.14 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1261
• 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