Information card for entry 4034629

Structure parameters

• Formula: C14 H14 N2 O2 S
• Calculated formula: C14 H14 N2 O2 S
• SMILES: S(=O)(=O)(/N=C(\N)c1ccccc1)c1ccc(cc1)C
• Title of publication: Terminal Alkyne-Assisted One-Pot Synthesis of Arylamidines: Carbon Source of the Amidine Group from Oxime Chlorides.
• Authors of publication: Yi, Fengping; Sun, Qihui; Sun, Jing; Fu, Chao; Yi, Weiyin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6780 - 6787
• a: 5.566 ± 0.0002 Å
• b: 13.8503 ± 0.0005 Å
• c: 16.9333 ± 0.0006 Å
• α: 90°
• β: 91.13 ± 0.001°
• γ: 90°
• Cell volume: 1305.15 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No