Information card for entry 2209552

Structure parameters

• Chemical name: 5-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-phenyl- 1,2,5-oxadiazole N-oxide
• Formula: C20 H21 N3 O4
• Calculated formula: C20 H21 N3 O4
• SMILES: O(C)c1c(OC)cc2CN(CCc2c1)Cc1n(=O)onc1c1ccccc1
• Title of publication: 5-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-phenyl-1,2,5-oxadiazole <i>N</i>-oxide
• Authors of publication: Hao Xu; Yong Ling; Zhi-Hong Zou; Wen-Long Huang; Cheng Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o3130 - o3132
• a: 12.85 ± 0.003 Å
• b: 6.884 ± 0.0014 Å
• c: 21.723 ± 0.004 Å
• α: 90°
• β: 105.38 ± 0.03°
• γ: 90°
• Cell volume: 1852.8 ± 0.7 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: 0.0957
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes