Information card for entry 4124344

Structure parameters

• Formula: C29 H21 Br F6 O2
• Calculated formula: C29 H21 Br F6 O2
• SMILES: Brc1ccc(C(=O)O[C@H](C[C@@H]2[C@H](c3ccc4ccccc4c3)C2)C)cc1.c1(c(c(c(c(c1F)F)F)F)F)F
• Title of publication: Stereospecific Intramolecular Reductive Cross-Electrophile Coupling Reactions for Cyclopropane Synthesis.
• Authors of publication: Tollefson, Emily J.; Erickson, Lucas W.; Jarvo, Elizabeth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 31
• Pages of publication: 9760 - 9763
• a: 7.4814 ± 0.0005 Å
• b: 6.0033 ± 0.0004 Å
• c: 27.9363 ± 0.0018 Å
• α: 90°
• β: 97.0064 ± 0.0008°
• γ: 90°
• Cell volume: 1245.34 ± 0.14 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No