Information card for entry 1513444

Structure parameters

• Formula: C24 H29 N O3 S
• Calculated formula: C24 H29 N O3 S
• SMILES: C1(=O)C[C@H]2[C@@H]([C@@H](c3ccccc3C2=C1c1ccccc1)NS(C(C)(C)C)=O)C.O
• Title of publication: Asymmetric allylation/Pauson-Khand reaction: a simple entry to polycyclic amines. Application to the synthesis of aminosteroid analogues
• Authors of publication: Fustero, Santos; Lázaro, Rubén; Aiguabella, Nuria; Riera, Antoni; Simón-Fuentes, Antonio; Barrio, Pablo
• Journal of publication: Organic Letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 1224 - 1227
• a: 5.86956 ± 0.00007 Å
• b: 16.1458 ± 0.0002 Å
• c: 22.8868 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2168.95 ± 0.05 ų
• Cell temperature: 100.3 ± 0.6 K
• Ambient diffraction temperature: 100.3 ± 0.6 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: 0.0261
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No