Information card for entry 4029081

Structure parameters

• Formula: C44 H44 Br2 O16
• Calculated formula: C44 H44 Br2 O16
• SMILES: O(C)C(=O)/C=C/C1=C[C@H]2[C@H]3O[C@]4(O[C@@]3(O)[C@@H]1[C@H](C(=O)OC)[C@H]2c1c(Br)cc(OC)c(OC)c1)[C@@H]1[C@H](C(=O)OC)[C@@H](c2cc(OC)c(OC)cc2Br)[C@@H](C=C1/C=C/C(=O)OC)C4=O.O(C)C(=O)/C=C/C1=C[C@@H]2[C@@H]3O[C@@]4(O[C@]3(O)[C@H]1[C@@H](C(=O)OC)[C@@H]2c1c(Br)cc(OC)c(OC)c1)[C@H]1[C@@H](C(=O)OC)[C@H](c2cc(OC)c(OC)cc2Br)[C@H](C=C1/C=C/C(=O)OC)C4=O
• 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: 11.72 ± 0.0014 Å
• b: 11.9056 ± 0.0015 Å
• c: 16.424 ± 0.002 Å
• α: 87.568 ± 0.002°
• β: 75.432 ± 0.002°
• γ: 71.159 ± 0.002°
• Cell volume: 2097.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2108
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No