Information card for entry 4113265

Structure parameters

• Chemical name: Methyl (2E)-3-(3-Methoxy-4-{[(2-nitrophenyl)sulfonyl]oxy}phenyl)-2-propenoate
• Formula: C17 H15 N O8 S
• Calculated formula: C17 H15 N O8 S
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OS(=O)(=O)c1c(cccc1)N(=O)=O)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: 7.57 ± 0.001 Å
• b: 7.95 ± 0.0007 Å
• c: 16.652 ± 0.002 Å
• α: 90.097 ± 0.007°
• β: 83.386 ± 0.006°
• γ: 64.27 ± 0.006°
• Cell volume: 895.27 ± 0.18 ų
• Cell temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No