Information card for entry 2241640

Structure parameters

• Chemical name: (<i>Z</i>)-5-[2-(Benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole
• Formula: C20 H18 N4 O3 S
• Calculated formula: C20 H18 N4 O3 S
• SMILES: s1cc(c2ccccc12)/C=C(c1[nH]nnn1)/c1cc(c(c(c1)OC)OC)OC
• Title of publication: Crystal structures of (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-2-yl)-1-(3,5-dimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole and (<i>Z</i>)-5-[2-(benzo[<i>b</i>]thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)ethenyl]-1<i>H</i>-tetrazole
• Authors of publication: Penthala, Narsimha Reddy; Yadlapalli, Jaishankar K. B.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 652 - 655
• a: 4.8888 ± 0.0001 Å
• b: 24.665 ± 0.0006 Å
• c: 15.5956 ± 0.0004 Å
• α: 90°
• β: 91.031 ± 0.001°
• γ: 90°
• Cell volume: 1880.25 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes