Information card for entry 4102230

Structure parameters

• Formula: C18 H19 N3 O2 S
• Calculated formula: C18 H19 N3 O2 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N1C[C@@H]2C(=C([C@@H](C[C@H]2C1)C#N)C#N)C.c1(ccc(cc1)C)S(=O)(=O)N1C[C@H]2C(=C([C@H](C[C@@H]2C1)C#N)C#N)C
• Title of publication: Catalytic Dicyanative [4+2] Cycloaddition Triggered by Cyanopalladation of Conjugated Enynes under Aerobic Conditions
• Authors of publication: Shigeru Arai; Yuka Koike; Hirohiko Hada; Atsushi Nishida
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4522 - 4523
• a: 12.3661 ± 0.0017 Å
• b: 6.1734 ± 0.0009 Å
• c: 22.174 ± 0.003 Å
• α: 90°
• β: 98.769 ± 0.002°
• γ: 90°
• Cell volume: 1673 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0881
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No