Information card for entry 4026127

Structure parameters

• Chemical name: (S,R)-(-)-4,6-Bis(2-methoxynaphthalen-1-yl)-7-methyl-2- (toluene-4-sulfonyl)-2,3-dihydro-1H-isoindole-5- carboxylic acid isopropyl ester
• Formula: C43 H40 Cl3 N O6 S
• Calculated formula: C43 H40 Cl3 N O6 S
• SMILES: ClC(Cl)Cl.S(=O)(=O)(N1Cc2c(c(c(c(c2C1)c1c(OC)ccc2ccccc12)C(=O)OC(C)C)c1c(OC)ccc2ccccc12)C)c1ccc(cc1)C
• Title of publication: Enantioselective Synthesis of Axially Chiral Hydroxy Carboxylic Acid Derivatives by Rhodium-Catalyzed [2 + 2 + 2] Cycloaddition
• Authors of publication: Shuichiro Ogaki; Yu Shibata; Keiichi Noguchi; Ken Tanaka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1926 - 1929
• a: 13.2578 ± 0.0002 Å
• b: 11.0728 ± 0.0002 Å
• c: 14.014 ± 0.0003 Å
• α: 90°
• β: 105.019 ± 0.001°
• γ: 90°
• Cell volume: 1986.99 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No