Information card for entry 1546610

Structure parameters

• Formula: C12 H19 N O S
• Calculated formula: C12 H19 N O S
• SMILES: s1cccc1CC(=O)N(C(C)C)C(C)C
• Title of publication: Charge-Transfer Complex Promoted C-N Bond Activation for Ni-Catalyzed Carbonylation.
• Authors of publication: Yu, Hui; Gao, Bao; Hu, Bin; Huang, Hanmin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3520 - 3523
• a: 8.0355 ± 0.0018 Å
• b: 10.362 ± 0.002 Å
• c: 15.234 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1268.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No