Information card for entry 4113266

Structure parameters

• Chemical name: Methyl (2E)-3-(3-Methoxy-4-{[(4-methylphenyl)sulfonyl]oxy}phenyl)-2-propenoate
• Formula: C18 H18 O6 S
• Calculated formula: C18 H18 O6 S
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OS(=O)(=O)c1ccc(cc1)C)OC)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: 24.603 ± 0.002 Å
• b: 8.858 ± 0.0009 Å
• c: 15.656 ± 0.002 Å
• α: 90°
• β: 91.735 ± 0.006°
• γ: 90°
• Cell volume: 3410.4 ± 0.6 ų
• Cell temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No