Information card for entry 2234971

Structure parameters

• Chemical name: (5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4- yl]methoxy}-1-benzofuran-7-yl)(phenyl)methanone
• Formula: C31 H22 N4 O4
• Calculated formula: C31 H22 N4 O4
• SMILES: n1(nnc(COc2c(cc(c3oc(cc23)C)C(=O)c2ccccc2)C(=O)c2ccccc2)c1)c1ccncc1
• Title of publication: (5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-1-benzofuran-7-yl)(phenyl)methanone
• Authors of publication: Zhang, Xiao-qin; Zhang, Hai-Liang; Dong, Zhu-Yong; Qian, Qiang; Wang, Yu-Guang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1916
• a: 10.11 ± 0.02 Å
• b: 10.87 ± 0.03 Å
• c: 11.64 ± 0.03 Å
• α: 94.73 ± 0.04°
• β: 92.07 ± 0.03°
• γ: 92.05 ± 0.04°
• Cell volume: 1273 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.102
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No