Information card for entry 4121487

Structure parameters

• Formula: C20 H19 I O6
• Calculated formula: C20 H19 I O6
• SMILES: I[C@@H]1[C@H](OC(=O)[C@@]23[C@H]1[C@@H](C(=O)c1c(O)c(C)c(O)c(c21)C)C(=CC3=O)C)C.I[C@H]1[C@@H](OC(=O)[C@]23[C@@H]1[C@H](C(=O)c1c(O)c(C)c(O)c(c21)C)C(=CC3=O)C)C
• Title of publication: Total synthesis and stereochemical assignment of (±)-sorbiterrin a.
• Authors of publication: Qi, Chao; Qin, Tian; Suzuki, Daisuke; Porco, Jr, John A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 9
• Pages of publication: 3374 - 3377
• a: 8.8558 ± 0.0006 Å
• b: 10.4095 ± 0.0007 Å
• c: 11.3264 ± 0.0007 Å
• α: 89.959 ± 0.002°
• β: 68.696 ± 0.002°
• γ: 68.458 ± 0.002°
• Cell volume: 894.15 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.0442
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No