Information card for entry 2209782

Structure parameters

• Chemical name: Dimethyl 5-(4-phenyl-1H-1,2,3-triazol-1-yl)benzene-1,3-dicarboxylate
• Formula: C18 H15 N3 O4
• Calculated formula: C18 H15 N3 O4
• SMILES: c1(cc(cc(c1)C(=O)OC)C(=O)OC)n1cc(c2ccccc2)nn1
• Title of publication: Dimethyl 5-(4-phenyl-1<i>H</i>-1,2,3-triazol-1-yl)benzene-1,3-dicarboxylate
• Authors of publication: Wen-Qiang Zou; Yan Li; Fa-Kun Zheng; Guo-Cong Guo; Jin-Shun Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3591 - o3593
• a: 8.758 ± 0.003 Å
• b: 9.718 ± 0.002 Å
• c: 10.197 ± 0.002 Å
• α: 80.696 ± 0.019°
• β: 69.5 ± 0.02°
• γ: 79.47 ± 0.02°
• Cell volume: 794.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes