Information card for entry 4101609

Structure parameters

• Formula: C17 H18 Cl2 O4
• Calculated formula: C17 H20 Cl2 O4
• SMILES: ClCCl.Oc1ccc(OC)c(c1c1c(O)ccc(OC)c1C)C
• Title of publication: Enantioselective synthesis of biphenols from 1,4-diketones by traceless central-to-axial chirality exchange.
• Authors of publication: Guo, Fenghai; Konkol, Leah C.; Thomson, Regan J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Journal issue: 1
• Pages of publication: 18 - 20
• a: 8.1103 ± 0.0003 Å
• b: 12.5967 ± 0.0005 Å
• c: 16.9792 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1734.65 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0601
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No