Information card for entry 4028204

Structure parameters

• Formula: C19 H24 N2 O2 S
• Calculated formula: C19 H24 N2 O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1C2(C(=C\C#N)/C(C1)C)CCCCC2
• Title of publication: AntiCarbocyanative Cyclization of Enynes under Nickel Catalysis
• Authors of publication: Tomohiro Igarashi; Shigeru Arai; Atsushi Nishida
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 4366 - 4372
• a: 8.1578 ± 0.0008 Å
• b: 9.771 ± 0.001 Å
• c: 11.2573 ± 0.0011 Å
• α: 99.109 ± 0.001°
• β: 94.865 ± 0.001°
• γ: 97.709 ± 0.001°
• Cell volume: 872.82 ± 0.15 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No