Information card for entry 7131161

Structure parameters

• Formula: C12 H8 N2 O S
• Calculated formula: C12 H8 N2 O S
• SMILES: s1cc2C(=O)NC(=C\c3ncccc3)/c2c1
• Title of publication: Cu-catalyzed cascade difluoroalkylation/5-<i>endo</i> cyclization/β-fluorine cleavage of ynones.
• Authors of publication: Su, Jingwen; Guo, Wenbin; Liu, Yi; Kong, Lichun; Zheng, Hanliang; Zhu, Gangguo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 13
• Pages of publication: 1821 - 1824
• a: 7.0055 ± 0.0004 Å
• b: 12.2304 ± 0.0008 Å
• c: 12.5433 ± 0.0008 Å
• α: 75.783 ± 0.002°
• β: 85.525 ± 0.002°
• γ: 77.897 ± 0.002°
• Cell volume: 1018.24 ± 0.11 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No