Information card for entry 4030073

Structure parameters

• Formula: C16 H12 N2 S
• Calculated formula: C16 H12 N2 S
• SMILES: s1cc(n2c1nc1c2cccc1)Cc1ccccc1
• Title of publication: Transition-Metal-Free Synthesis of Imidazo[2,1-b]thiazoles and Thiazolo[3,2-a]benzimidazoles via an S-Propargylation/5-exo-dig Cyclization/Isomerization Sequence Using Propargyl Tosylates as Substrates.
• Authors of publication: Omar, Mohamed A.; Frey, Wolfgang; Conrad, Jürgen; Beifuss, Uwe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10367
• a: 10.9164 ± 0.0005 Å
• b: 9.6918 ± 0.0005 Å
• c: 24.1102 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2550.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No