Information card for entry 7157388

Structure parameters

• Formula: C17 H15 N3 S2
• Calculated formula: C17 H15 N3 S2
• Title of publication: Fused azole-thiazolines via one-pot cyclization of functionalized N-heterocyclic carbene precursors.
• Authors of publication: Teng, Qiaoqiao; Singh, Chandan; Han, Yuan; Huynh, Han Vinh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 2487 - 2491
• a: 5.3591 ± 0.0003 Å
• b: 19.3576 ± 0.0011 Å
• c: 15.0546 ± 0.0008 Å
• α: 90°
• β: 96.041 ± 0.001°
• γ: 90°
• Cell volume: 1553.08 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No