Information card for entry 7157389

Structure parameters

• Formula: C21 H21 N3 S2
• Calculated formula: C21 H21 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: 8.1553 ± 0.0005 Å
• b: 16.6915 ± 0.001 Å
• c: 14.5815 ± 0.0009 Å
• α: 90°
• β: 102.205 ± 0.001°
• γ: 90°
• Cell volume: 1940 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No