Information card for entry 4028414

Structure parameters

• Formula: C31 H25 F2 N O4
• Calculated formula: C31 H25 F2 N O4
• SMILES: O=C1[C@H]2[C@@H](c3ccc(OCc4ccccc4)cc3)N(O[C@H]2C[C@H](O1)c1ccc(F)cc1)c1ccc(F)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: 10.7715 ± 0.0005 Å
• b: 9.7199 ± 0.0005 Å
• c: 12.6088 ± 0.0007 Å
• α: 90°
• β: 104.709 ± 0.004°
• γ: 90°
• Cell volume: 1276.85 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No