Information card for entry 7157390

Structure parameters

• Formula: C11 H10 N2 S
• Calculated formula: C11 H10 N2 S
• 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: 11.0937 ± 0.0007 Å
• b: 6.0127 ± 0.0004 Å
• c: 13.9608 ± 0.001 Å
• α: 90°
• β: 93.459 ± 0.005°
• γ: 90°
• Cell volume: 929.53 ± 0.11 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: 0.0809
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No