Information card for entry 4023916

Structure parameters

• Formula: C22 H27 N O6
• Calculated formula: C25 H33 N2 O5.5
• SMILES: N1(C[C@H]([C@H](CC1)[C@H](O)[C@@H]1O[C@H]1c1ccnc2ccc(cc12)OC)C=C)C(=O)OC(C)(C)C.N1(C[C@@H]([C@@H](CC1)[C@@H](O)[C@H]1O[C@@H]1c1ccnc2ccc(cc12)OC)C=C)C(=O)OC(C)(C)C.O
• Title of publication: Concise Stereocontrolled Formal Synthesis of (\±)-Quinine and Total Synthesis of (\±)-7- Hydroxyquinine via Merged Morita‒Baylis‒Hillman‒Tsuji‒Trost Cyclization
• Authors of publication: Peter Webber; Michael J. Krische
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9379 - 9387
• a: 11.9886 ± 0.0009 Å
• b: 11.8356 ± 0.0007 Å
• c: 35.078 ± 0.003 Å
• α: 90°
• β: 91.265 ± 0.003°
• γ: 90°
• Cell volume: 4976.1 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3545
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No