Information card for entry 7101714

Structure parameters

• Common name: (7S,7aR)-3-Acetyl-4-benzyl-7-methyl-1,4,5,6,7,7a- hexahydropyrrolo(3,2-b)pyridin-2-one
• Formula: C17 H20 N2 O2
• Calculated formula: C17 H20 N2 O2
• SMILES: C1C[C@@H]([C@@H]2C(=C(C(=O)N2)C(=O)C)N1Cc1ccccc1)C
• Title of publication: Stereospecific construction of substituted piperidines. Synthesis of (-)-paroxetine and (+)-laccarin.
• Authors of publication: Bower, John F; Riis-Johannessen, Thomas; Szeto, Peter; Whitehead, Andrew J; Gallagher, Timothy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 7
• Pages of publication: 728 - 730
• a: 9.6357 ± 0.0016 Å
• b: 14.869 ± 0.003 Å
• c: 10.9996 ± 0.0017 Å
• α: 90°
• β: 103.461 ± 0.005°
• γ: 90°
• Cell volume: 1532.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No