Information card for entry 1553421

Structure parameters

• Formula: C20 H28 Cl N2 O4.5 S
• Calculated formula: C20 H28 Cl N2 O4.5 S
• SMILES: S(N[C@@H](c1ccc(Cl)cc1)[C@@H]1N(C(=O)C=C1)C(=O)OC(C)(C)C)(=O)C(C)(C)C.O
• Title of publication: A versatile access to vicinal diamine motifs by highly anti-selective asymmetric vinylogous Mannich reactions: an efficient total synthesis of (+)-absouline
• Authors of publication: Ye, Jian-Liang; Chen, Hang; Zhang, Yu-Feng; Huang, Pei-Qiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 683
• a: 11.701 ± 0.002 Å
• b: 14.628 ± 0.003 Å
• c: 25.939 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4439.8 ± 1.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• 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: 0.093
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No