Information card for entry 4132237

Structure parameters

• Formula: C16 H15 Br O7
• Calculated formula: C16 H15 Br O7
• SMILES: Brc1c(O)c2c(O[C@](C(=O)OC)([C@@H]3OC(=O)CC3)CC2=O)cc1C
• Title of publication: Asymmetric Synthesis of Gonytolide A: Strategic Use of an Aryl Halide Blocking Group for Oxidative Coupling.
• Authors of publication: Wu, Xiaowei; Iwata, Takayuki; Scharf, Adam; Qin, Tian; Reichl, Kyle D.; Porco, Jr, John A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 18
• Pages of publication: 5969 - 5975
• a: 5.6776 ± 0.0002 Å
• b: 14.2324 ± 0.0005 Å
• c: 19.406 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1568.12 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No