Information card for entry 7056485

Structure parameters

• Chemical name: Ethyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-6-methoxyquinoline-2-carboxylate
• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: O(C)c1ccc2nc(C(=O)OCC)cc(c2c1)C#CC(O)(C)C
• Title of publication: Ytterbium(III)-Catalyzed Three-Component Reactions: Synthesis of 4-Organoselenium-quinolines and Application in Copper-free Sonogashira Cross-coupling Reactions
• Authors of publication: Stefani, Helio A.; Oliveira, Isadora M.; Vaconcelos, Stanley N. S.; Barbeiro, Cristiane S.; Carita Correra, Thiago; Shamim, Anwar; Pimenta, Daniel C.; Caracelli, Ignez; Zukerman-Schpector, Julio; Manarin, Flavia G.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 9884 - 9888
• a: 8.2169 ± 0.0005 Å
• b: 9.1554 ± 0.0005 Å
• c: 11.7431 ± 0.0007 Å
• α: 94.646 ± 0.002°
• β: 108.461 ± 0.002°
• γ: 96.454 ± 0.002°
• Cell volume: 826.25 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No