Information card for entry 7117610

Structure parameters

• Formula: C11 H18 N2 O
• Calculated formula: C11 H18 N2 O
• SMILES: O=C(N(C(C)C)C(C)C)/C(=C\C#N)C
• Title of publication: Rhodium(III)-catalyzed cyanation of vinylic C‒H bonds: N-cyano-N-phenyl-p-toluenesulfonamide as a cyanation reagent
• Authors of publication: Su, Wei; Gong, Tian-Jun; Xiao, Bin; Fu, Yao
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 59
• Pages of publication: 11848 - 11851
• a: 7.3992 ± 0.0004 Å
• b: 9.2492 ± 0.0007 Å
• c: 18.3176 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1253.6 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0624
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7117463
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No