Information card for entry 2207863

Structure parameters

• Chemical name: 2-[(4,5-Dihydro-4-phenylthiazol-2-yl)methyl]-3H-imidazo[4,5-b]pyridine
• Formula: C16 H12 N4 S
• Calculated formula: C16 H12 N4 S
• SMILES: c1c(c2ccccc2)nc(Cc2[nH]c3c(cccn3)n2)s1
• Title of publication: 2-[(4,5-Dihydro-4-phenylthiazol-2-yl)methyl]-3<i>H</i>-imidazo[4,5-<i>b</i>]pyridine
• Authors of publication: Ya-Wei Sun; Gui-Yun Duan; Jun-Zhi Liu; Li-Juan Meng; Jian-Wu Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o1 - o2
• a: 12.685 ± 0.006 Å
• b: 5.277 ± 0.002 Å
• c: 21.389 ± 0.009 Å
• α: 90°
• β: 100.577 ± 0.006°
• γ: 90°
• Cell volume: 1407.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0729
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes