Information card for entry 7105186

Structure parameters

• Formula: C25 H22 O2
• Calculated formula: C25 H22 O2
• SMILES: O=C(C(=C=C(c1ccccc1)c1ccccc1)C(OC)c1ccccc1)C
• Title of publication: Tetrasubstituted allenes by Pd0-catalyzed three-component tandem Michael addition/cross-coupling reaction.
• Authors of publication: Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 5
• Pages of publication: 752 - 754
• a: 19.5589 ± 0.0007 Å
• b: 8.1704 ± 0.0003 Å
• c: 24.0587 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3844.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No