Information card for entry 1507738

Structure parameters

• Formula: C19 H21 N O4 S
• Calculated formula: C19 H21 N O4 S
• SMILES: [C@@]1([C@@H]([C@H](CC1)CC#C)CC(=O)OCC)(C#N)S(=O)(=O)c1ccccc1.[C@]1([C@H]([C@@H](CC1)CC#C)CC(=O)OCC)(C#N)S(=O)(=O)c1ccccc1
• Title of publication: Formal [4 + 1]- and [5 + 1]-annulation by an s(n)2-conjugate addition sequence: stereoselective synthesis of highly substituted carbocycles.
• Authors of publication: Tong, Benny Meng Kiat; Chen, Hui; Chong, Sin Yee; Heng, Yi Li; Chiba, Shunsuke
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2826 - 2829
• a: 10.6939 ± 0.0007 Å
• b: 7.748 ± 0.0004 Å
• c: 21.8687 ± 0.0012 Å
• α: 90°
• β: 103.094 ± 0.002°
• γ: 90°
• Cell volume: 1764.85 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No