Information card for entry 1553889

Structure parameters

• Formula: C18 H17 Cl N2 O3 S
• Calculated formula: C18 H17 Cl N2 O3 S
• SMILES: Clc1ccc(C2=NN(S(=O)(=O)c3ccc(cc3)C)C(C2=O)(C)C)cc1
• Title of publication: Tunable Cu(i)-catalyzed site-selective dehydrogenative amination of β,γ-unsaturated hydrazones for divergent synthesis of pyrazol-4-ones and 1,6-dihydropyradazines
• Authors of publication: Jiang, Dong-Fang; Hu, Jie-Yu; Hao, Wen-Juan; Wang, Shu-Liang; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 189
• a: 13.2285 ± 0.0011 Å
• b: 9.3407 ± 0.0008 Å
• c: 14.9536 ± 0.0012 Å
• α: 90°
• β: 95.087 ± 0.001°
• γ: 90°
• Cell volume: 1840.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1116
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No