Information card for entry 2229063

Structure parameters

• Chemical name: 2-Isobutyl-6-(4-methoxyphenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Formula: C15 H17 N3 O S
• Calculated formula: C15 H17 N3 O S
• SMILES: s1c(nn2cc(nc12)c1ccc(OC)cc1)CC(C)C
• Title of publication: 2-Isobutyl-6-(4-methoxyphenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Prasad, D. Jagadeesh; Castelino, Prakash Anil; Anitha, V. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o255
• a: 5.7139 ± 0.0001 Å
• b: 10.1795 ± 0.0001 Å
• c: 12.9689 ± 0.0002 Å
• α: 85.174 ± 0.001°
• β: 85.164 ± 0.001°
• γ: 80.69 ± 0.001°
• Cell volume: 739.837 ± 0.019 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes