Information card for entry 7155202

Structure parameters

• Formula: C21 H22 O3
• Calculated formula: C21 H22 O3
• SMILES: O1c2c([C@H]([C@@H]1C(=O)c1ccccc1)CC(=O)C(C)(C)C)cccc2
• Title of publication: Enantioselective synthesis of 2,3-disubstituted trans-2,3-dihydrobenzofurans using a Brønsted base/thiourea bifunctional catalyst.
• Authors of publication: Barrios Antúnez, Diego-Javier; Greenhalgh, Mark D.; Fallan, Charlene; Slawin, Alexandra M. Z.; Smith, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 30
• Pages of publication: 7268 - 7274
• a: 9.2519 ± 0.0011 Å
• b: 9.9263 ± 0.0012 Å
• c: 18.4119 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1690.9 ± 0.3 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 3
• 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: 0.0264
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No