Information card for entry 2229789

Structure parameters

• Chemical name: 2-Phenyl-8,9,10,11-tetrahydro-1- benzothieno[3,2-<i>e</i>][1,2,4]triazolo[1,5-<i>c</i>]pyrimidine
• Formula: C17 H14 N4 S
• Calculated formula: C17 H14 N4 S
• SMILES: c12c3n(cnc1Sc1c2CCCC1)nc(c1ccccc1)n3
• Title of publication: 2-Phenyl-8,9,10,11-tetrahydro-1-benzothieno[3,2-<i>e</i>][1,2,4]triazolo[1,5-<i>c</i>]pyrimidine
• Authors of publication: Panchamukhi, Shridhar I.; Fathima, Nikhath; Khazi, I. M.; Begum, Noor Shahina
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o777 - o778
• a: 8.6239 ± 0.0016 Å
• b: 20.512 ± 0.004 Å
• c: 8.5952 ± 0.0016 Å
• α: 90°
• β: 111.975 ± 0.003°
• γ: 90°
• Cell volume: 1410 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.252
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes