Information card for entry 1553614

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C(Nc1ccccc1)Nc1ccccc1
• Title of publication: A copper-catalyzed arylation/nucleophilic addition/fragmentation/C‒S bond formation cascade: synthesis of bis(arylthio)imines
• Authors of publication: Guo, Wei-Si; Wang, Yuan-Chao; Dou, Qian; Wen, Li-Rong; Li, Ming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 510
• a: 9.077 ± 0.004 Å
• b: 10.4 ± 0.004 Å
• c: 11.75 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1109.2 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No