Information card for entry 4107616

Structure parameters

• Common name: 6-5-5 product
• Chemical name: N-tosyl-5-aza-9-hydroxy-1-methyltricyclo[7.3.0.02,7]dodecan-12-one
• Formula: C19 H25 N O4 S
• Calculated formula: C19 H25 N O4 S
• SMILES: S(=O)(=O)(N1CC[C@@H]2[C@]3(C(=O)CC[C@@]3(O)C[C@H]2C1)C)c1ccc(C)cc1.S(=O)(=O)(N1CC[C@H]2[C@@]3(C(=O)CC[C@]3(O)C[C@@H]2C1)C)c1ccc(C)cc1
• Title of publication: Tandem Rh(I)-Catalyzed [(5+2)+1] Cycloaddition/Aldol Reaction for the Construction of Linear Triquinane Skeleton: Total Syntheses of (\±)-Hirsutene and (\±)-1-Desoxyhypnophilin
• Authors of publication: Lei Jiao; Changxia Yuan; Zhi-Xiang Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4421 - 4430
• a: 6.3978 ± 0.0013 Å
• b: 8.4177 ± 0.0017 Å
• c: 17.485 ± 0.004 Å
• α: 83.29 ± 0.03°
• β: 84.99 ± 0.03°
• γ: 70.12 ± 0.03°
• Cell volume: 878.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No