Information card for entry 1554738

Structure parameters

• Formula: C24 H27 Br O3
• Calculated formula: C24 H27 Br O3
• SMILES: Brc1ccc(cc1)C(=O)OC[C@@H]([C@H]1C=C(c2ccc(cc2)C)CCO1)CCC
• Title of publication: Catalytic enantioselective cross-dehydrogenative coupling of 3,6-dihydro-2H-pyrans with aldehydes
• Authors of publication: Xin, Xiaodong; Pan, Xinhui; Meng, Zhilin; Liu, Xigong; Liu, Lei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1448
• a: 5.459 ± 0.0003 Å
• b: 7.8884 ± 0.0003 Å
• c: 51.7461 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2228.33 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.15 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: 0.0752
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No