Information card for entry 4025143

Structure parameters

• Formula: C35 H38 N2 O5 S
• Calculated formula: C35 H38 N2 O5 S
• SMILES: S(=O)(=O)(N1c2c([C@@]34C[C@@H]5C(=O)N6[C@@H](CO[C@H]6[C@@H]([C@@H]5[C@H]4CCC=C13)CC)c1ccccc1)cccc2)c1ccccc1.OC
• Title of publication: A Synthetic Approach to Ervatamine-Silicine Alkaloids. Enantioselective Total Synthesis of (-)-16-Episilicine
• Authors of publication: Mercedes Amat; Núria Llor; Begoña Checa; Elies Molins; Joan Bosch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 178 - 189
• a: 9.204 ± 0.0018 Å
• b: 14.189 ± 0.0018 Å
• c: 11.795 ± 0.003 Å
• α: 90°
• β: 94.66 ± 0.02°
• γ: 90°
• Cell volume: 1535.3 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No