Information card for entry 7151008

Structure parameters

• Formula: C25 H30 N4 O S2 Si
• Calculated formula: C25 H30 N4 O S2 Si
• SMILES: n1c(SC)nc(SC)c2n1c(cn2)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• Title of publication: Synthesis of 3-(carboxyarylalkyl)imidazo[2,1-f][1,2,4]triazines as potential inhibitors of AMP deaminase
• Authors of publication: Kirkman, Joseph K.; Lindell, Stephen D.; Maechling, Simon; Slawin, Alexandra M. Z.; Moody, Christopher J.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4452 - 4459
• a: 17.454 ± 0.003 Å
• b: 9.6156 ± 0.0013 Å
• c: 16.561 ± 0.002 Å
• α: 90°
• β: 109.463 ± 0.004°
• γ: 90°
• Cell volume: 2620.6 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No