Information card for entry 1553035

Structure parameters

• Formula: C29 H30 Br Cl2 P
• Calculated formula: C29 H30 Br Cl2 P
• SMILES: [Br-].ClCCl.[P+](c1ccccc1CCC)(Cc1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A sidearm-assisted phosphine for catalytic ylide intramolecular cyclopropanation
• Authors of publication: Zhu, Jian-Bo; Chen, Hao; Liao, Saihu; Li, Yu-Xue; Tang, Yong
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 9
• Pages of publication: 1035
• a: 9.9037 ± 0.0007 Å
• b: 21.156 ± 0.0015 Å
• c: 12.948 ± 0.001 Å
• α: 90°
• β: 94.929 ± 0.002°
• γ: 90°
• Cell volume: 2702.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No