Information card for entry 1512181

Structure parameters

• Formula: C34 H32 Br O5 P
• Calculated formula: C34 H32 Br O5 P
• SMILES: [Br-].[P+](/C=C/C(CC(=O)c1ccccc1)(CC(=O)OC)C(=O)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iron-Catalyzed Three-Component Reaction: Multiple C‒C Bond Cleavages and Reorganizations
• Authors of publication: Wang, Peng; Liao, Saihu; Zhu, Jian-Bo; Tang, Yong
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3606
• a: 10.1818 ± 0.0009 Å
• b: 10.1888 ± 0.0009 Å
• c: 16.6826 ± 0.0014 Å
• α: 83.565 ± 0.002°
• β: 88.407 ± 0.002°
• γ: 64.827 ± 0.002°
• Cell volume: 1556 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No