Information card for entry 4113268

Structure parameters

• Chemical name: Dimethyl 2,4-Bis(3-methoxy-4-{[(2-nitrophenyl)sulfonyl]oxy}phenyl)-1,3-cyclobutanedic arboxylate
• Formula: C34 H30 N2 O16 S2
• Calculated formula: C34 H30 N2 O16 S2
• SMILES: C(=O)(C1C(C(C(=O)OC)C1c1cc(c(cc1)OS(=O)(=O)c1c(cccc1)N(=O)=O)OC)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: 9.073 ± 0.0012 Å
• b: 17.118 ± 0.004 Å
• c: 13.309 ± 0.003 Å
• α: 90°
• β: 117.935 ± 0.013°
• γ: 90°
• Cell volume: 1826.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.221
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No