Information card for entry 1571817

Structure parameters

• Formula: C19 H18 O4
• Calculated formula: C19 H18 O4
• SMILES: O=C1Oc2c(CC1(Cc1ccccc1)C(=O)OCC)cccc2
• Title of publication: Palladium-catalyzed asymmetric hydrogenation of lactones under base-free conditions.
• Authors of publication: Wang, Han; Xun, Shan-Shan; Yu, Chang-Bin; Zhou, Yong-Gui
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 11038 - 11042
• a: 8.2353 ± 0.0003 Å
• b: 9.8484 ± 0.0004 Å
• c: 11.7427 ± 0.0005 Å
• α: 82.241 ± 0.001°
• β: 70.296 ± 0.002°
• γ: 66.512 ± 0.001°
• Cell volume: 822.33 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No