Information card for entry 1504196

Structure parameters

• Formula: C9 H12 O3 S
• Calculated formula: C9 H12 O3 S
• SMILES: C(=O)([C@@H](c1ccc(C)s1)O)OCC
• Title of publication: Highly enantioselective Friedel-Crafts reaction of thiophenes with glyoxylates: formal synthesis of duloxetine.
• Authors of publication: Majer, Jakub; Kwiatkowski, Piotr; Jurczak, Janusz
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4636 - 4639
• a: 7.6288 ± 0.001 Å
• b: 5.445 ± 0.0008 Å
• c: 11.5547 ± 0.0014 Å
• α: 90°
• β: 91.844 ± 0.01°
• γ: 90°
• Cell volume: 479.72 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0175
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No