Information card for entry 1504087

Structure parameters

• Chemical name: 1-hydroxy-2,3,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-4(11bH)-one
• Formula: C13 H15 N O2
• Calculated formula: C13 H15 N O2
• SMILES: O=C1N2[C@@H]([C@H](O)CC1)c1c(CC2)cccc1.O=C1N2[C@H]([C@@H](O)CC1)c1c(CC2)cccc1
• 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: 5.735 ± 0.003 Å
• b: 15.439 ± 0.006 Å
• c: 13.086 ± 0.005 Å
• α: 90°
• β: 110.233 ± 0.005°
• γ: 90°
• Cell volume: 1087.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No