Information card for entry 4035952

Structure parameters

• Formula: C20 H19 Br O4
• Calculated formula: C20 H19 Br O4
• SMILES: Brc1ccc([C@@H]2O[C@@H]([C@@H](C2)C(=O)C(=O)OCC)c2ccccc2)cc1
• Title of publication: Stereoselective Synthesis of 2,3,5-Trisubstituted Tetrahydrofurans Initiated by a Titanium-BINOLate-Catalyzed Vinylogous Aldol Reaction.
• Authors of publication: Hoffmeyer, Patrick; Schneider, Christoph
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 1079 - 1084
• a: 5.6641 ± 0.0001 Å
• b: 8.0176 ± 0.0002 Å
• c: 19.4004 ± 0.0004 Å
• α: 90°
• β: 94.876 ± 0.002°
• γ: 90°
• Cell volume: 877.83 ± 0.03 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No