Information card for entry 1564611

Structure parameters

• Chemical name: 7-(methylthio)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-imidazo[1,2-b]pyrazole
• Formula: C12 H21 N3 O S Si
• Calculated formula: C12 H21 N3 O S Si
• SMILES: S(c1cnn2c1n(cc2)COCC[Si](C)(C)C)C
• Title of publication: Selective functionalization of the 1H-imidazo[1,2-b]pyrazole scaffold. A new potential non-classical isostere of indole and a precursor of push‒pull dyes
• Authors of publication: Schwärzer, Kuno; Rout, Saroj K.; Bessinger, Derya; Lima, Fabio; Brocklehurst, Cara E.; Karaghiosoff, Konstantin; Bein, Thomas; Knochel, Paul
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 15.4782 ± 0.0012 Å
• b: 8.4222 ± 0.0007 Å
• c: 12.5728 ± 0.0009 Å
• α: 90°
• β: 102.656 ± 0.008°
• γ: 90°
• Cell volume: 1599.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1074
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No