Information card for entry 7050460

Structure parameters

• Formula: C41 H49 F N2 O7 S
• Calculated formula: C41 H49 F N2 O7 S
• SMILES: S(=O)(=O)(N([C@H]1[C@@H](OC(=O)[C@H]2C(=O)N(CC[C@@H]2c2ccc(F)cc2)C(=O)OC(C)(C)C)[C@]2(CC[C@@H]1C2(C)C)C)c1cc(cc(c1)C)C)c1ccccc1.S(=O)(=O)(N([C@@H]1[C@H](OC(=O)[C@@H]2C(=O)N(CC[C@H]2c2ccc(F)cc2)C(=O)OC(C)(C)C)[C@@]2(CC[C@H]1C2(C)C)C)c1cc(cc(c1)C)C)c1ccccc1
• Title of publication: Diastereoselective conjugate addition of organocuprates to chiral racemic olefinic amido esters. Formal total synthesis of paroxetine
• Authors of publication: Cossy, Janine; Mirguet, Olivier; Pardo, Domingo Gomez; Desmurs, Jean-Roger
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 475
• a: 11.849 ± 0.007 Å
• b: 12.894 ± 0.003 Å
• c: 14.747 ± 0.006 Å
• α: 66.36 ± 0.03°
• β: 73.83 ± 0.04°
• γ: 72.44 ± 0.03°
• Cell volume: 1935.5 ± 1.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 1.1397
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No