Information card for entry 7111760

Structure parameters

• Formula: C20 H16 N2 O2
• Calculated formula: C20 H16 N2 O2
• SMILES: n12c(c3c(cc2c2ccccc2)cccc3)c(C(=O)OCC)cn1
• Title of publication: Silver triflate-catalyzed three-component reaction of 2-alkynylbenzaldehyde, sulfonohydrazide, and α,β-unsaturated carbonyl compound
• Authors of publication: Ye, Shengqing; Yang, Xiaodi; Wu, Jie
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 5238 - 5240
• a: 18.132 ± 0.003 Å
• b: 24.803 ± 0.004 Å
• c: 7.2352 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3253.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No