Information card for entry 4029084

Structure parameters

• Formula: C45 H46 Br2 O17
• Calculated formula: C45 H46 Br2 O17
• SMILES: Brc1c([C@H]2[C@H]3[C@@H]4[C@]5(O[C@]6(O[C@@]5(O)[C@H]2C=C4/C=C/C(=O)OC)[C@@H]2[C@@H]([C@H]([C@H](C6=O)C=C2/C=C/C(=O)OC)c2c(Br)cc(OC)c(c2)OC)C(=O)O)OC3=O)cc(OC)c(OC)c1.OC(C)C.Brc1c([C@@H]2[C@@H]3[C@H]4[C@@]5(O[C@@]6(O[C@]5(O)[C@@H]2C=C4/C=C/C(=O)OC)[C@H]2[C@H]([C@@H]([C@@H](C6=O)C=C2/C=C/C(=O)OC)c2c(Br)cc(OC)c(c2)OC)C(=O)O)OC3=O)cc(OC)c(OC)c1.OC(C)C
• Title of publication: Explorations of caffeic acid derivatives: total syntheses of rufescenolide, yunnaneic acids C and D, and studies toward yunnaneic acids A and B.
• Authors of publication: Griffith, Daniel R.; Botta, Lorenzo; St Denis, Tyler G.; Snyder, Scott A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 1
• Pages of publication: 88 - 105
• a: 16.123 ± 0.004 Å
• b: 22.373 ± 0.005 Å
• c: 12.678 ± 0.003 Å
• α: 90°
• β: 100.64 ± 0.004°
• γ: 90°
• Cell volume: 4494.6 ± 1.8 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.2271
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No