Information card for entry 2006701

Structure parameters

• Chemical name: 2-(4-chlorophenyl)amino-6,7,8,9-tetrahydrobenzo(b)thieno[3,2-e]- 1,2,4-triazolo[1,5-c]-pyrimidine.
• Formula: C17 H14 Cl N5 S
• Calculated formula: C17 H13.872 Cl N5 S
• Title of publication: Two Substituted [1,2,4]Triazole Derivatives
• Authors of publication: Velavan, Ramasamy; Sivakumar, Kandasamy; Fun, Hoong-Kun; Pathak, Urvish S.; Jain, Kishor S.; Singh, Sanjay
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1615 - 1617
• a: 7.354 ± 0.001 Å
• b: 8.477 ± 0.001 Å
• c: 25.511 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1590.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.1836
• Weighted residual factors for significantly intense reflections: 0.1461
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No