Information card for entry 1504758

Structure parameters

• Formula: C22 H18 Br O3 P
• Calculated formula: C22 H18 Br O3 P
• SMILES: c1(ccccc1)P(=O)(c1ccccc1)CC1C(=O)c2cc(ccc2OC1)Br
• Title of publication: Catalytic asymmetric stetter reaction onto vinylphosphine oxides and vinylphosphonates.
• Authors of publication: Cullen, Steven C.; Rovis, Tomislav
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 14
• Pages of publication: 3141 - 3144
• a: 11.9407 ± 0.0012 Å
• b: 6.2424 ± 0.0006 Å
• c: 26.774 ± 0.003 Å
• α: 90°
• β: 101.211 ± 0.006°
• γ: 90°
• Cell volume: 1957.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0735
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No