Information card for entry 1504493

Structure parameters

• Formula: C27 H29 N3 O S
• Calculated formula: C27 H29 N3 O S
• SMILES: c1(ccccc1)[C@@H](c1ccnc2ccc(cc12)OC)[C@@H]1C[C@@H]2CC[NH+]1C[C@@H]2C=C.[S-]C#N
• Title of publication: Stereoselective C9 arylation and vinylation of Cinchona alkaloids.
• Authors of publication: Boratyński, Przemysław J; Turowska-Tyrk, Ilona; Skarzewski, Jacek
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 385 - 388
• a: 9.4513 ± 0.0007 Å
• b: 10.0331 ± 0.0008 Å
• c: 24.638 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2336.3 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No