Information card for entry 7064249

Structure parameters

• Formula: C16 H9 Cl N2 O S
• Calculated formula: C16 H9 Cl N2 O S
• Title of publication: Tandem electrophilic thiocyanation/cyclization of α-alkynyl oximes for synthesis of 4-thiocyanatoisoxazoles
• Authors of publication: Liu, Xiaowei; Shao, Chukai; Yin, Hongquan; Liu, Kaixiang; Chen, Fu-Xue
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 2589 - 2593
• a: 16.794 ± 0.003 Å
• b: 11.032 ± 0.002 Å
• c: 7.8875 ± 0.0017 Å
• α: 90°
• β: 101.768 ± 0.007°
• γ: 90°
• Cell volume: 1430.6 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No