Information card for entry 4030297

Structure parameters

• Formula: C16 H19 Br O4
• Calculated formula: C16 H19 Br O4
• SMILES: Brc1ccc(cc1)C(=O)O[C@H]1CC[C@H](O[C@@H]1CC(=O)C)C
• Title of publication: Asymmetric Hydroformylation-Initiated Tandem Sequences for Syntheses of (+)-Patulolide C, (-)-Pyrenophorol, (+)-Decarestrictine L, and (+)-Prelog Djerassi Lactone.
• Authors of publication: Risi, Roberto M.; Maza, Andrew M.; Burke, Steven D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 204
• a: 28.65 ± 0.011 Å
• b: 4.9547 ± 0.0018 Å
• c: 22.409 ± 0.008 Å
• α: 90°
• β: 97.901 ± 0.013°
• γ: 90°
• Cell volume: 3151 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No