Information card for entry 7103288

Structure parameters

• Common name: (+)-3a,5a-Dimethyl-8-(toluene-4-sulfonyl)- 1,3,3a,4,5,5a,6,7,8,9-decahydro-furo(3,4-h)isoquinoline
• Formula: C20 H27 N O3 S
• Calculated formula: C20 H27 N O3 S
• SMILES: S(=O)(=O)(N1CC2=C3COC[C@@]3(CC[C@]2(CC1)C)C)c1ccc(cc1)C
• Title of publication: Rhodium-catalyzed enantio- and diastereoselective intramolecular [2 + 2 + 2] cycloaddition of unsymmetrical dienynes.
• Authors of publication: Sagae, Hiromi; Noguchi, Keiichi; Hirano, Masao; Tanaka, Ken
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 32
• Pages of publication: 3804 - 3806
• a: 22.576 ± 0.0004 Å
• b: 8.40396 ± 0.0001 Å
• c: 9.89489 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1877.34 ± 0.04 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No