Information card for entry 4028717

Structure parameters

• Formula: C19 H24 N2 O4 S
• Calculated formula: C19 H24 N2 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC(C(=C(C#N)\C(C)(C)C)\C1)C=C
• Title of publication: Regioselective Hydronickelation of Allenes and Its Application to the Hydrocyanative Carbocyclization Reaction of Allene-Ynes and Bis-Allenes
• Authors of publication: Yuka Amako; Hiroto Hori; Shigeru Arai; Atsushi Nishida
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10763 - 10775
• a: 11.0701 ± 0.0017 Å
• b: 10.7138 ± 0.0016 Å
• c: 15.567 ± 0.002 Å
• α: 90°
• β: 91.745 ± 0.002°
• γ: 90°
• Cell volume: 1845.4 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.2085
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No