Information card for entry 4113267

Structure parameters

• Chemical name: Bis(4-nitrophenyl) Bis(4-hydroxy-3-methoxyphenyl)-1,2-cyclobutanedicarboxylate
• Formula: C32 H26 N2 O12
• Calculated formula: C32 H26 N2 O12
• SMILES: [C@H]1([C@@H]([C@H]([C@H]1C(=O)Oc1ccc(cc1)N(=O)=O)C(=O)Oc1ccc(cc1)N(=O)=O)c1cc(c(cc1)O)OC)c1cc(c(cc1)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: 11.931 ± 0.003 Å
• b: 6.648 ± 0.0007 Å
• c: 19.006 ± 0.004 Å
• α: 90°
• β: 100.632 ± 0.009°
• γ: 90°
• Cell volume: 1481.6 ± 0.5 ų
• Cell temperature: 296 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No