Information card for entry 4030669

Structure parameters

• Formula: C9 H12 N2 O
• Calculated formula: C9 H12 N2 O
• SMILES: C(C#N)N1[C@@H]2CC(=O)C[C@H]1CC2
• Title of publication: Potassium Thiocyanate as Source of Cyanide for the Oxidative α-Cyanation of Tertiary Amines.
• Authors of publication: Wagner, Alexander; Ofial, Armin R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2848 - 2854
• a: 6.6807 ± 0.0005 Å
• b: 7.3529 ± 0.0006 Å
• c: 17.0246 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 836.29 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No