Information card for entry 4025132

Structure parameters

• Formula: C9 H11 N O3 S
• Calculated formula: C9 H11 N O3 S
• SMILES: S1(=O)(=O)OCC[C@@H](N1)c1ccccc1
• Title of publication: Highly Efficient, Enantioselective Syntheses of (S)-(+)- and (R)-(-)-Dapoxetine Starting with 3-Phenyl-1-propanol
• Authors of publication: Soyeong Kang; Hyeon-Kyu Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 237 - 240
• a: 5.8985 ± 0.0001 Å
• b: 9.6146 ± 0.0002 Å
• c: 10.1578 ± 0.0002 Å
• α: 107.73 ± 0.001°
• β: 103.154 ± 0.001°
• γ: 107.355 ± 0.001°
• Cell volume: 490.554 ± 0.018 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No