Information card for entry 2229393

Structure parameters

• Chemical name: 3-{[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}- 1,2-benzoxazole
• Formula: C18 H11 Cl N4 O S
• Calculated formula: C18 H11 Cl N4 O S
• SMILES: c1(Cc2c3c(cccc3)on2)nn2c(nc(c2)c2ccc(cc2)Cl)s1
• Title of publication: 3-{[6-(4-Chlorophenyl)imidazo[2,1-<i>b</i>][1,3,4]thiadiazol-2-yl]methyl}-1,2-benzoxazole
• Authors of publication: Banu, Afshan; Ziaulla, Mohamed; Begum, Noor Shahina; Lamani, Ravi S.; Khazi, I. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o617 - o618
• a: 38.419 ± 0.007 Å
• b: 5.7761 ± 0.001 Å
• c: 14.772 ± 0.003 Å
• α: 90°
• β: 108.004 ± 0.005°
• γ: 90°
• Cell volume: 3117.6 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No