Information card for entry 2240123

Structure parameters

• Chemical name: 4-(Benzo[<i>b</i>]thiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole
• Formula: C19 H17 N3 O3 S
• Calculated formula: C19 H17 N3 O3 S
• SMILES: s1c(cc2ccccc12)c1n[nH]nc1c1cc(OC)c(OC)c(OC)c1
• Title of publication: Comparison of crystal structures of 4-(benzo[<i>b</i>]thiophen-2-yl)-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole and 4-(benzo[<i>b</i>]thiophen-2-yl)-2-methyl-5-(3,4,5-trimethoxyphenyl)-2<i>H</i>-1,2,3-triazole
• Authors of publication: Penthala, Narsimha Reddy; Madadi, Nikhil Reddy; Bommagani, Shobanbabu; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: 392 - 395
• a: 11.8983 ± 0.0002 Å
• b: 8.186 ± 0.0001 Å
• c: 18.4582 ± 0.0003 Å
• α: 90°
• β: 105.505 ± 0.0007°
• γ: 90°
• Cell volume: 1732.39 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes