Information card for entry 4113263

Structure parameters

• Chemical name: Dimethyl 2,4-Bis(3-methoxy-4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)-1,3-cyclobutanedi carboxylate
• Formula: C36 H36 O12 S2
• Calculated formula: C36 H36 O12 S2
• SMILES: C1(c2cc(c(cc2)OS(=O)(=O)c2ccc(cc2)C)OC)C(C(c2cc(c(cc2)OS(=O)(=O)c2ccc(cc2)C)OC)C1C(=O)OC)C(=O)OC
• Title of publication: Total Synthesis of (-)-Incarvilline, (+)-Incarvine C, and (-)-Incarvillateine
• Authors of publication: Masaya Ichikawa; Masaki Takahashi; Sakae Aoyagi; Chihiro Kibayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16553 - 16558
• a: 13.872 ± 0.0006 Å
• b: 16.94 ± 0.003 Å
• c: 8.902 ± 0.002 Å
• α: 90°
• β: 91.455 ± 0.007°
• γ: 90°
• Cell volume: 2091.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No