Information card for entry 4028413

Structure parameters

• Formula: C31 H25 F2 N O3
• Calculated formula: C31 H25 F2 N O3
• SMILES: Fc1ccc([C@@H]2OC(=O)C(=CC2)[C@H](Nc2ccc(F)cc2)c2ccc(OCc3ccccc3)cc2)cc1
• Title of publication: Total Synthesis of Ezetimibe, a Cholesterol Absorption Inhibitor
• Authors of publication: Marcin Śnieżek; Sebastian Stecko; Irma Panfil; Bartłomiej Furman; Marek Chmielewski
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7048 - 7057
• a: 7.845 ± 0.0002 Å
• b: 11.3855 ± 0.0003 Å
• c: 27.6202 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2467.02 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No