Information card for entry 2004034

Structure parameters

• Chemical name: 4-phenyl-6,7,8,9-tetrahydro-[1,2,4]triazolo-[4,3-a]thieno[3,2-e]pyrimidin- 5(4H)-one.
• Formula: C17 H14 N4 O S
• Calculated formula: C17 H13.4 N4 O S
• Title of publication: 4-Phenyl-6,7,8,9-tetrahydro-[1]benzothieno[3,2-<i>e</i>][1,2,4]triazolo[4,3-<i>a</i>]pyrimidin-5(4<i>H</i>)-one
• Authors of publication: Velavan, R.; Sivakumar, K.; Pathak, U. S.; Jain, K. S.; Singh, S.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2092 - 2094
• a: 10.668 ± 0.001 Å
• b: 14.687 ± 0.002 Å
• c: 18.82 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2948.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.0938
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No