Information card for entry 4024309

Structure parameters

• Formula: C18 H15 F O4
• Calculated formula: C18 H15 F O4
• SMILES: F[C@@]1(C(=O)c2c(O[C@H]1c1ccccc1)cccc2)C(=O)OCC.F[C@]1(C(=O)c2c(O[C@@H]1c1ccccc1)cccc2)C(=O)OCC
• Title of publication: Facile Stereoselective Synthesis of Fluorinated Flavanone Derivatives via a One-Pot Tandem Reaction
• Authors of publication: Haifeng Cui; Peng Li; Zhuo Chai; Changwu Zheng; Gang Zhao; Shizheng Zhu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 1400 - 1402
• a: 9.5886 ± 0.0014 Å
• b: 15.791 ± 0.002 Å
• c: 10.2752 ± 0.0015 Å
• α: 90°
• β: 94.358 ± 0.003°
• γ: 90°
• Cell volume: 1551.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No