Information card for entry 7159637

Structure parameters

• Formula: C31 H24 O4
• Calculated formula: C31 H24 O4
• SMILES: O=C1c2c(O[C@@H]([C@@]1(C(=O)OC)CC=C=Cc1ccc3ccccc3c1)c1ccccc1)cccc2
• Title of publication: Palladium-catalyzed stereoselective construction of chiral allenes bearing nonadjacent axial and two central chirality.
• Authors of publication: Liu, Li-Xia; Huang, Wen-Jun; Yu, Chang-Bin; Zhou, Yong-Gui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 42
• Pages of publication: 8516 - 8520
• a: 7.6935 ± 0.0002 Å
• b: 9.733 ± 0.0002 Å
• c: 33.1956 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2485.71 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No