Information card for entry 1508759

Structure parameters

• Chemical name: (-)-4-Butyl-6-(naphthalen-2-yloxy)-2-(toluene-4-sulfonyl)-2,3,5,7a- tetrahydro-1H-isoindole-5-carboxylic acid naphthalen-2-yl ester
• Formula: C43 H44 N O5 S
• Calculated formula: C43 H44 N O5 S
• Title of publication: Rhodium-catalyzed one-pot intermolecular [2 + 2 + 2] trimerization/asymmetric intramolecular [4 + 2] cycloaddition of two aryl ethynyl ethers and 5-alkynals.
• Authors of publication: Miyauchi, Yuta; Noguchi, Keiichi; Tanaka, Ken
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5856 - 5859
• a: 20.5752 ± 0.001 Å
• b: 8.5637 ± 0.0004 Å
• c: 20.8927 ± 0.001 Å
• α: 90°
• β: 90.195 ± 0.002°
• γ: 90°
• Cell volume: 3681.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2468
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No