Information card for entry 1504088

Structure parameters

• Formula: C18 H18 Cl3 N O3
• Calculated formula: C18 H18 Cl3 N O3
• SMILES: ClC(Cl)Cl.O=C1O[C@H]2[C@@H]3N(C(=O)[C@H]([C@H]2C1)CC)C=Cc1c3cccc1.ClC(Cl)Cl.O=C1O[C@@H]2[C@H]3N(C(=O)[C@@H]([C@@H]2C1)CC)C=Cc1c3cccc1
• Title of publication: Highly diastereoselective three-component vinylogous Mannich reaction between isoquinolines, acyl/sulfonyl chlorides, and silyloxyfurans.
• Authors of publication: Hermange, Philippe; Tran Huu Dau, Marie Elise; Retailleau, Pascal; Dodd, Robert H.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 18
• Pages of publication: 4044 - 4047
• a: 10.096 ± 0.003 Å
• b: 14.429 ± 0.004 Å
• c: 13.147 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1915.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1826
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No